({5-[1-(4-cyclobutyl-6-methylpyrimidin-2-yl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

• ChemBase编号: 326000
• 分子式: C20H31N7
• 平均质量: 369.50704
• 单一同位素质量: 369.26409403
• SMILES: n1(c(nnc1CN(C)C)C1CN(c2nc(cc(n2)C)C2CCC2)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)c1nc(C)cc(n1)C1CCC1)C
• InChI: InChI=1S/C20H31N7/c1-14-11-17(15-7-5-8-15)22-20(21-14)27-10-6-9-16(12-27)19-24-23-18(26(19)4)13-25(2)3/h11,15-16H,5-10,12-13H2,1-4H3
• InChIKey: BIOMPTXQUGQRNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[1-(4-cyclobutyl-6-methylpyrimidin-2-yl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({5-[1-(4-cyclobutyl-6-methylpyrimidin-2-yl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: ({5-[1-(4-cyclobutyl-6-methylpyrimidin-2-yl)piperidin-3-yl]-4-methyl-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): 0.8792339
• LogD (pH = 7.4): 1.9723052
• Log P: 2.0316625
• 摩尔折射率: 110.3004 cm^3
• 极化性: 40.741585 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: 2.87
• LOG S: -3.34
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5