1-[1-(2,6-diaminopyrimidin-4-yl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 778260
• 分子式: C21H30N8O
• 平均质量: 410.5159
• 单一同位素质量: 410.25425762
• SMILES: n1c(N2CCC(N3CC(C(=O)NCc4ncccc4)CCC3)CC2)cc(nc1N)N
• Canonical SMILES: Nc1nc(N)nc(c1)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C21H30N8O/c22-18-12-19(27-21(23)26-18)28-10-6-17(7-11-28)29-9-3-4-15(14-29)20(30)25-13-16-5-1-2-8-24-16/h1-2,5,8,12,15,17H,3-4,6-7,9-11,13-14H2,(H,25,30)(H4,22,23,26,27)
• InChIKey: ZEKPQOPSAWKSRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2,6-diaminopyrimidin-4-yl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(2,6-diaminopyrimidin-4-yl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-(2,6-diaminopyrimidin-4-yl)-N-(pyridin-2-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.150884
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -4.135393
• LogD (pH = 7.4): -1.6510563
• Log P: 0.62845874
• 摩尔折射率: 119.4561 cm^3
• 极化性: 44.030563 Å^3
• 极化表面积: 126.29 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: 5
• 质子供体: 3
• Log P: -0.13
• LOG S: -2.09
• 极化表面积: 126.29 Å^2
• 可自由旋转的化学键: 5