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

• ChemBase编号: 824413
• 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)NCc4ncccc4)CCC3)CC2)ccnc1N
• Canonical SMILES: Nc1nccc(n1)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C21H29N7O/c22-21-24-10-6-19(26-21)27-12-7-18(8-13-27)28-11-3-4-16(15-28)20(29)25-14-17-5-1-2-9-23-17/h1-2,5-6,9-10,16,18H,3-4,7-8,11-15H2,(H,25,29)(H2,22,24,26)
• InChIKey: YNCXVNCXPUIVLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.133835
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.8148265
• LogD (pH = 7.4): -1.4747517
• Log P: 0.8629272
• 摩尔折射率: 114.4422 cm^3
• 极化性: 42.88808 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: 0.29
• LOG S: -2.34
• 极化表面积: 100.27 Å^2
• 可自由旋转的化学键: 5