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2-(1H-1,2,4-triazol-1-ylmethyl)-5-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]pyrimidin-4-ol
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ChemBase ID:
341199
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Molecular Formular:
C18H24N6O2
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Molecular Mass:
356.42216
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Monoisotopic Mass:
356.19607404
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SMILES and InChIs
SMILES:
N1(C(=O)c2c(nc(nc2)Cn2ncnc2)O)[C@H]2C[C@@](C1)(CC(C2)(C)C)C
Canonical SMILES:
O=C(c1cnc(nc1O)Cn1cncn1)N1C[C@@]2(C[C@H]1CC(C2)(C)C)C
InChI:
InChI=1S/C18H24N6O2/c1-17(2)4-12-5-18(3,8-17)9-24(12)16(26)13-6-20-14(22-15(13)25)7-23-11-19-10-21-23/h6,10-12H,4-5,7-9H2,1-3H3,(H,20,22,25)/t12-,18-/m1/s1
InChIKey:
HOLZDUOTVLKNCR-KZULUSFZSA-N
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Cite this record
CBID:341199 http://www.chembase.cn/molecule-341199.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-(1H-1,2,4-triazol-1-ylmethyl)-5-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]pyrimidin-4-ol
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IUPAC Traditional name
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2-(1,2,4-triazol-1-ylmethyl)-5-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]pyrimidin-4-ol
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Synonyms
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2-(1H-1,2,4-triazol-1-ylmethyl)-5-{[(1S*,5R*)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]carbonyl}pyrimidin-4-ol
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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10.768704
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H Acceptors
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6
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H Donor
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1
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LogD (pH = 5.5)
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2.3638554
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LogD (pH = 7.4)
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2.3638878
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Log P
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2.3640711
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Molar Refractivity
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108.6643 cm3
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Polarizability
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36.281193 Å3
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Polar Surface Area
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97.03 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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H Acceptors
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6
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H Donor
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1
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Log P
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0.65
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LOG S
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-2.35
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Polar Surface Area
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97.03 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent