N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-amine

• ChemBase编号: 778747
• 分子式: C20H31N7
• 平均质量: 369.50704
• 单一同位素质量: 369.26409403
• SMILES: n1c(nc(cc1N1CCC(CC1)NCCc1n(ncc1)C)C)N1CCCC1
• Canonical SMILES: Cc1cc(nc(n1)N1CCCC1)N1CCC(CC1)NCCc1ccnn1C
• InChI: InChI=1S/C20H31N7/c1-16-15-19(24-20(23-16)27-11-3-4-12-27)26-13-7-17(8-14-26)21-9-5-18-6-10-22-25(18)2/h6,10,15,17,21H,3-5,7-9,11-14H2,1-2H3
• InChIKey: DQHLZEWVBYJDKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-amine
• IUPAC传统名: 1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-N-[2-(2-methylpyrazol-3-yl)ethyl]piperidin-4-amine
• 别名: N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-1-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.096838
• LogD (pH = 7.4): -1.0404454
• Log P: 1.8522866
• 摩尔折射率: 122.3868 cm^3
• 极化性: 40.987007 Å^3
• 极化表面积: 62.11 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: 2.13
• LOG S: -2.71
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 6