1-[1-(5,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-N-(2-methylpropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 837236
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: c1(nnn(c1)C1CCN(c2c(c(ncn2)C)C)CC1)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1nnn(c1)C1CCN(CC1)c1ncnc(c1C)C)C
• InChI: InChI=1S/C18H27N7O/c1-12(2)9-19-18(26)16-10-25(23-22-16)15-5-7-24(8-6-15)17-13(3)14(4)20-11-21-17/h10-12,15H,5-9H2,1-4H3,(H,19,26)
• InChIKey: BNPDEFIASGFCTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(5,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-N-(2-methylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[1-(5,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-N-(2-methylpropyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-[1-(5,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-N-isobutyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.721995
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4834857
• LogD (pH = 7.4): 1.9473853
• Log P: 1.958365
• 摩尔折射率: 113.2258 cm^3
• 极化性: 37.370224 Å^3
• 极化表面积: 88.83 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: 1
• Log P: 0.87
• LOG S: -2.55
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 5