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

• ChemBase编号: 438309
• 分子式: C19H30N8
• 平均质量: 370.4951
• 单一同位素质量: 370.259343
• SMILES: n1c(nc(cc1N1CCC(CC1)NCCCn1ncnc1)C)N1CCCC1
• Canonical SMILES: Cc1cc(nc(n1)N1CCCC1)N1CCC(CC1)NCCCn1cncn1
• InChI: InChI=1S/C19H30N8/c1-16-13-18(24-19(23-16)26-8-2-3-9-26)25-11-5-17(6-12-25)21-7-4-10-27-15-20-14-22-27/h13-15,17,21H,2-12H2,1H3
• InChIKey: FVGJGSSYXQQLMB-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-1,2,4-triazol-1-yl)propyl]piperidin-4-amine
• IUPAC传统名: 1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-N-[3-(1,2,4-triazol-1-yl)propyl]piperidin-4-amine
• 别名: 1-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-N-[3-(1H-1,2,4-triazol-1-yl)propyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.644118
• LogD (pH = 7.4): -1.9261847
• Log P: 1.3230135
• 摩尔折射率: 121.1598 cm^3
• 极化性: 40.191933 Å^3
• 极化表面积: 75.0 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: 5
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.27
• 极化表面积: 75.0 Å^2
• 可自由旋转的化学键: 7