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

• ChemBase编号: 623832
• 分子式: C20H31N7
• 平均质量: 369.50704
• 单一同位素质量: 369.26409403
• SMILES: n1(c(nnc1C1CCN(c2c(c(nc(n2)C)C)C)CC1)CN(C)C)C1CC1
• Canonical SMILES: CN(Cc1nnc(n1C1CC1)C1CCN(CC1)c1nc(C)nc(c1C)C)C
• InChI: InChI=1S/C20H31N7/c1-13-14(2)21-15(3)22-19(13)26-10-8-16(9-11-26)20-24-23-18(12-25(4)5)27(20)17-6-7-17/h16-17H,6-12H2,1-5H3
• InChIKey: AJJZAMWAFGWETE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-cyclopropyl-5-[1-(trimethylpyrimidin-4-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({4-cyclopropyl-5-[1-(trimethylpyrimidin-4-yl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: ({4-cyclopropyl-5-[1-(2,5,6-trimethylpyrimidin-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): -0.32730624
• LogD (pH = 7.4): 1.89022
• Log P: 2.0422163
• 摩尔折射率: 111.107 cm^3
• 极化性: 40.663734 Å^3
• 极化表面积: 62.97 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: 5
• 质子供体: 0
• Log P: 1.1
• LOG S: -1.82
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5