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5-({methyl[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]amino}methyl)-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
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ChemBase ID:
320593
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Molecular Formular:
C20H26N6O
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Molecular Mass:
366.46004
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Monoisotopic Mass:
366.21680948
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SMILES and InChIs
SMILES:
n1c([nH]c2c1cccc2C)CN(Cc1cnc(nc1)NCC1OCCC1)C
Canonical SMILES:
CN(Cc1nc2c([nH]1)c(C)ccc2)Cc1cnc(nc1)NCC1CCCO1
InChI:
InChI=1S/C20H26N6O/c1-14-5-3-7-17-19(14)25-18(24-17)13-26(2)12-15-9-21-20(22-10-15)23-11-16-6-4-8-27-16/h3,5,7,9-10,16H,4,6,8,11-13H2,1-2H3,(H,24,25)(H,21,22,23)
InChIKey:
LRIKLAMUQNWRNK-UHFFFAOYSA-N
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Cite this record
CBID:320593 http://www.chembase.cn/molecule-320593.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-({methyl[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]amino}methyl)-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
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IUPAC Traditional name
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5-({methyl[(4-methyl-3H-1,3-benzodiazol-2-yl)methyl]amino}methyl)-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
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Synonyms
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5-({methyl[(7-methyl-1H-benzimidazol-2-yl)methyl]amino}methyl)-N-(tetrahydrofuran-2-ylmethyl)pyrimidin-2-amine
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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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11.864172
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H Acceptors
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6
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H Donor
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2
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LogD (pH = 5.5)
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1.192091
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LogD (pH = 7.4)
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2.1140478
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Log P
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2.1586046
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Molar Refractivity
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107.5508 cm3
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Polarizability
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41.574196 Å3
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Polar Surface Area
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78.96 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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2
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Log P
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1.99
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LOG S
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-2.56
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Polar Surface Area
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78.96 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent