({4-cyclopropyl-5-[1-(5-propylpyrimidin-4-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

• ChemBase编号: 649659
• 分子式: C20H31N7
• 平均质量: 369.50704
• 单一同位素质量: 369.26409403
• SMILES: n1(c(nnc1C1CCN(c2ncncc2CCC)CC1)CN(C)C)C1CC1
• Canonical SMILES: CCCc1cncnc1N1CCC(CC1)c1nnc(n1C1CC1)CN(C)C
• InChI: InChI=1S/C20H31N7/c1-4-5-16-12-21-14-22-19(16)26-10-8-15(9-11-26)20-24-23-18(13-25(2)3)27(20)17-6-7-17/h12,14-15,17H,4-11,13H2,1-3H3
• InChIKey: GLDMVCKWBLKVMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-cyclopropyl-5-[1-(5-propylpyrimidin-4-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({4-cyclopropyl-5-[1-(5-propylpyrimidin-4-yl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: ({4-cyclopropyl-5-[1-(5-propylpyrimidin-4-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9413682
• LogD (pH = 7.4): 2.1121182
• Log P: 2.1724446
• 摩尔折射率: 111.0931 cm^3
• 极化性: 40.817017 Å^3
• 极化表面积: 62.97 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: 0
• Log P: 1.41
• LOG S: -2.09
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 7