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

• ChemBase编号: 698947
• 分子式: C20H29N7
• 平均质量: 367.49116
• 单一同位素质量: 367.24844396
• SMILES: n1c(nc(cc1N1CCC(NC(c2ncncc2)C)CC1)C)N1CCCC1
• Canonical SMILES: Cc1cc(nc(n1)N1CCCC1)N1CCC(CC1)NC(c1ccncn1)C
• InChI: InChI=1S/C20H29N7/c1-15-13-19(25-20(23-15)27-9-3-4-10-27)26-11-6-17(7-12-26)24-16(2)18-5-8-21-14-22-18/h5,8,13-14,16-17,24H,3-4,6-7,9-12H2,1-2H3
• InChIKey: MDCZAZJISSWNEK-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-[1-(pyrimidin-4-yl)ethyl]piperidin-4-amine
• IUPAC传统名: 1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-N-[1-(pyrimidin-4-yl)ethyl]piperidin-4-amine
• 别名: 1-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-N-(1-pyrimidin-4-ylethyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.2707984
• LogD (pH = 7.4): 0.73485965
• Log P: 2.1711915
• 摩尔折射率: 109.3765 cm^3
• 极化性: 40.704426 Å^3
• 极化表面积: 70.07 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: 1
• Log P: 1.9
• LOG S: -2.49
• 极化表面积: 70.07 Å^2
• 可自由旋转的化学键: 5