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

• ChemBase编号: 748872
• 分子式: C22H32N6
• 平均质量: 380.52968
• 单一同位素质量: 380.26884505
• SMILES: n1c(nc(cc1N1CCC(CC1)NCCc1ncccc1)CC)N1CCCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCCC1)N1CCC(CC1)NCCc1ccccn1
• InChI: InChI=1S/C22H32N6/c1-2-18-17-21(26-22(25-18)28-13-5-6-14-28)27-15-9-20(10-16-27)24-12-8-19-7-3-4-11-23-19/h3-4,7,11,17,20,24H,2,5-6,8-10,12-16H2,1H3
• InChIKey: NZHXHFUNEGNHKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-N-[2-(pyridin-2-yl)ethyl]piperidin-4-amine
• IUPAC传统名: 1-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-N-[2-(pyridin-2-yl)ethyl]piperidin-4-amine
• 别名: 1-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-N-(2-pyridin-2-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): -1.6367048
• LogD (pH = 7.4): 0.52945024
• Log P: 3.2458136
• 摩尔折射率: 115.3877 cm^3
• 极化性: 43.365818 Å^3
• 极化表面积: 57.18 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: 1
• Log P: 3.22
• LOG S: -2.42
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 7