1-(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}pyrimidin-4-yl)piperidin-3-ol

• ChemBase编号: 608354
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: n1c(N2Cc3c([nH]cn3)CC2)nccc1N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C15H20N6O/c22-11-2-1-6-20(8-11)14-3-5-16-15(19-14)21-7-4-12-13(9-21)18-10-17-12/h3,5,10-11,22H,1-2,4,6-9H2,(H,17,18)
• InChIKey: GRQFWXAHPBPNIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}pyrimidin-4-yl)piperidin-3-ol
• IUPAC传统名: 1-(2-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}pyrimidin-4-yl)piperidin-3-ol
• 别名: 1-[2-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)pyrimidin-4-yl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.028074
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1680217
• LogD (pH = 7.4): 0.57520753
• Log P: 0.7331924
• 摩尔折射率: 85.6852 cm^3
• 极化性: 31.064356 Å^3
• 极化表面积: 81.17 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.89
• LOG S: -2.15
• 极化表面积: 81.17 Å^2
• 可自由旋转的化学键: 2