1-[1-(4-aminopyrimidin-2-yl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 817388
• 分子式: C21H29N7O
• 平均质量: 395.50126
• 单一同位素质量: 395.24335858
• SMILES: n1c(N2CCC(N3CC(C(=O)NCc4cnccc4)CCC3)CC2)nccc1N
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1nccc(n1)N)NCc1cccnc1
• InChI: InChI=1S/C21H29N7O/c22-19-5-9-24-21(26-19)27-11-6-18(7-12-27)28-10-2-4-17(15-28)20(29)25-14-16-3-1-8-23-13-16/h1,3,5,8-9,13,17-18H,2,4,6-7,10-12,14-15H2,(H,25,29)(H2,22,24,26)
• InChIKey: REEJVGOLGDLNAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-aminopyrimidin-2-yl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(4-aminopyrimidin-2-yl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-(4-aminopyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.169865
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.8054206
• LogD (pH = 7.4): -1.3715985
• Log P: 0.7814553
• 摩尔折射率: 114.9644 cm^3
• 极化性: 42.887424 Å^3
• 极化表面积: 100.27 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: 5
• 质子供体: 2
• Log P: 1.32
• LOG S: -1.91
• 极化表面积: 100.27 Å^2
• 可自由旋转的化学键: 5