N-benzyl-5-{[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 481173
• 分子式: C20H27N5
• 平均质量: 337.46188
• 单一同位素质量: 337.22664589
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)C)Cc1cnc(nc1)NCc1ccccc1
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C20H27N5/c1-24-12-17-7-8-19(15-24)25(13-17)14-18-10-22-20(23-11-18)21-9-16-5-3-2-4-6-16/h2-6,10-11,17,19H,7-9,12-15H2,1H3,(H,21,22,23)/t17-,19+/m0/s1
• InChIKey: VBSMPLWHDAOWSN-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-{[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: N-benzyl-5-{[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyrimidin-2-amine
• 别名: N-benzyl-5-{[(1S*,5R*)-3-methyl-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.62455
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.540055
• LogD (pH = 7.4): 0.11300402
• Log P: 2.2843752
• 摩尔折射率: 103.8889 cm^3
• 极化性: 39.295547 Å^3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -2.24
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 5