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

• ChemBase编号: 628863
• 分子式: C20H31N7
• 平均质量: 369.50704
• 单一同位素质量: 369.26409403
• SMILES: n1c(nc(cc1N1CCC(CC1)NCCCn1nccc1)C)N1CCCC1
• Canonical SMILES: Cc1cc(nc(n1)N1CCCC1)N1CCC(CC1)NCCCn1cccn1
• InChI: InChI=1S/C20H31N7/c1-17-16-19(24-20(23-17)26-10-2-3-11-26)25-14-6-18(7-15-25)21-8-4-12-27-13-5-9-22-27/h5,9,13,16,18,21H,2-4,6-8,10-12,14-15H2,1H3
• InChIKey: YDDXLQOHLABIBP-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-[3-(1H-pyrazol-1-yl)propyl]piperidin-4-amine
• IUPAC传统名: 1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-N-[3-(pyrazol-1-yl)propyl]piperidin-4-amine
• 别名: 1-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-N-[3-(1H-pyrazol-1-yl)propyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.9574888
• LogD (pH = 7.4): -1.2396924
• Log P: 2.0095332
• 摩尔折射率: 121.9857 cm^3
• 极化性: 41.066612 Å^3
• 极化表面积: 62.11 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: 2.63
• LOG S: -3.13
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 7