1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-N-[2-(pyridin-4-yl)ethyl]piperidin-4-amine

• ChemBase编号: 343980
• 分子式: C21H30N6
• 平均质量: 366.5031
• 单一同位素质量: 366.25319499
• SMILES: n1c(nc(cc1N1CCC(CC1)NCCc1ccncc1)C)N1CCCC1
• Canonical SMILES: Cc1cc(nc(n1)N1CCCC1)N1CCC(CC1)NCCc1ccncc1
• InChI: InChI=1S/C21H30N6/c1-17-16-20(25-21(24-17)27-12-2-3-13-27)26-14-7-19(8-15-26)23-11-6-18-4-9-22-10-5-18/h4-5,9-10,16,19,23H,2-3,6-8,11-15H2,1H3
• InChIKey: UPMOSIARFJCPLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-N-[2-(pyridin-4-yl)ethyl]piperidin-4-amine
• IUPAC传统名: 1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-N-[2-(pyridin-4-yl)ethyl]piperidin-4-amine
• 别名: 1-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-N-(2-pyridin-4-ylethyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6561198
• LogD (pH = 7.4): -0.46040872
• Log P: 2.5154545
• 摩尔折射率: 111.3386 cm^3
• 极化性: 41.521263 Å^3
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.69
• LOG S: -1.86
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 6