N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-amine

• ChemBase编号: 512273
• 分子式: C20H31N7
• 平均质量: 369.50704
• 单一同位素质量: 369.26409403
• SMILES: n1c(nc(cc1N1CCC(NCc2n(nc(c2)C)C)CC1)C)N1CCCC1
• Canonical SMILES: Cc1cc(nc(n1)N1CCCC1)N1CCC(CC1)NCc1cc(nn1C)C
• InChI: InChI=1S/C20H31N7/c1-15-13-19(23-20(22-15)27-8-4-5-9-27)26-10-6-17(7-11-26)21-14-18-12-16(2)24-25(18)3/h12-13,17,21H,4-11,14H2,1-3H3
• InChIKey: RPEGTYOVZBNTIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-amine
• IUPAC传统名: N-[(2,5-dimethylpyrazol-3-yl)methyl]-1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-amine
• 别名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-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): -2.7554352
• LogD (pH = 7.4): 0.12504686
• Log P: 1.923697
• 摩尔折射率: 122.1129 cm^3
• 极化性: 40.98327 Å^3
• 极化表面积: 62.11 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: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.04
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 5