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

• ChemBase编号: 489048
• 分子式: C20H31N7
• 平均质量: 369.50704
• 单一同位素质量: 369.26409403
• SMILES: n1c(nc(cc1N1CCC(CC1)NCCc1c[nH]nc1)C)N1CCCCC1
• Canonical SMILES: Cc1cc(nc(n1)N1CCCCC1)N1CCC(CC1)NCCc1c[nH]nc1
• InChI: InChI=1S/C20H31N7/c1-16-13-19(25-20(24-16)27-9-3-2-4-10-27)26-11-6-18(7-12-26)21-8-5-17-14-22-23-15-17/h13-15,18,21H,2-12H2,1H3,(H,22,23)
• InChIKey: AMBWTXMHHQAMLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.52034
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4705958
• LogD (pH = 7.4): -0.46153444
• Log P: 2.4818795
• 摩尔折射率: 111.7839 cm^3
• 极化性: 41.068638 Å^3
• 极化表面积: 72.97 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: 2
• Log P: 2.85
• LOG S: -3.32
• 极化表面积: 72.97 Å^2
• 可自由旋转的化学键: 6