N-[3-(1H-imidazol-2-yl)propyl]-1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-amine

• ChemBase编号: 603217
• 分子式: C20H31N7
• 平均质量: 369.50704
• 单一同位素质量: 369.26409403
• SMILES: n1c(nc(cc1N1CCC(CC1)NCCCc1ncc[nH]1)C)N1CCCC1
• Canonical SMILES: Cc1cc(nc(n1)N1CCCC1)N1CCC(CC1)NCCCc1ncc[nH]1
• InChI: InChI=1S/C20H31N7/c1-16-15-19(25-20(24-16)27-11-2-3-12-27)26-13-6-17(7-14-26)21-8-4-5-18-22-9-10-23-18/h9-10,15,17,21H,2-8,11-14H2,1H3,(H,22,23)
• InChIKey: FYOXGYYQLLCYJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-2-yl)propyl]-1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-amine
• IUPAC传统名: N-[3-(1H-imidazol-2-yl)propyl]-1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-amine
• 别名: N-[3-(1H-imidazol-2-yl)propyl]-1-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 13.758477
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.0112343
• LogD (pH = 7.4): -1.3912094
• Log P: 1.924836
• 摩尔折射率: 110.4767 cm^3
• 极化性: 41.075657 Å^3
• 极化表面积: 72.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.1
• LOG S: -2.68
• 极化表面积: 72.97 Å^2
• 可自由旋转的化学键: 7