N-cyclopropyl-1-{1-[2-(dimethylamino)-6-methylpyrimidin-4-yl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 862505
• 分子式: C21H34N6O
• 平均质量: 386.53426
• 单一同位素质量: 386.27940974
• SMILES: n1c(nc(cc1N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1)C)N(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1cc(C)nc(n1)N(C)C)NC1CC1
• InChI: InChI=1S/C21H34N6O/c1-15-13-19(24-21(22-15)25(2)3)26-11-8-18(9-12-26)27-10-4-5-16(14-27)20(28)23-17-6-7-17/h13,16-18H,4-12,14H2,1-3H3,(H,23,28)
• InChIKey: RBZXRVXCPGUHAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{1-[2-(dimethylamino)-6-methylpyrimidin-4-yl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{1-[2-(dimethylamino)-6-methylpyrimidin-4-yl]piperidin-4-yl}piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.587839
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.2910223
• LogD (pH = 7.4): -0.7193943
• Log P: 1.8085591
• 摩尔折射率: 114.0396 cm^3
• 极化性: 42.593967 Å^3
• 极化表面积: 64.6 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: 2.11
• LOG S: -3.82
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 5