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N-ethyl-5-{[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyrimidin-2-amine
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ChemBase ID:
360032
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Molecular Formular:
C22H31N5O
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Molecular Mass:
381.51444
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Monoisotopic Mass:
381.25286064
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SMILES and InChIs
SMILES:
N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC)Cc1cnc(nc1)NCC
Canonical SMILES:
CCNc1ncc(cn1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)OC
InChI:
InChI=1S/C22H31N5O/c1-3-23-22-24-10-19(11-25-22)15-27-14-18-4-7-20(27)16-26(13-18)12-17-5-8-21(28-2)9-6-17/h5-6,8-11,18,20H,3-4,7,12-16H2,1-2H3,(H,23,24,25)/t18-,20+/m0/s1
InChIKey:
DHFUTVOIIQDJLU-AZUAARDMSA-N
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Cite this record
CBID:360032 http://www.chembase.cn/molecule-360032.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-ethyl-5-{[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyrimidin-2-amine
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IUPAC Traditional name
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N-ethyl-5-{[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyrimidin-2-amine
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Synonyms
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N-ethyl-5-{[(1S*,5R*)-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}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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16.006992
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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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-0.5355019
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LogD (pH = 7.4)
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1.5019896
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Log P
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2.483512
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Molar Refractivity
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115.1007 cm3
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Polarizability
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43.642677 Å3
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Polar Surface Area
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53.52 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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1
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Log P
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2.02
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LOG S
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-2.7
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Polar Surface Area
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53.52 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