2-(dimethylamino)-4-methyl-N-[1-(4-propyl-4H-1,2,4-triazol-3-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 341302
• 分子式: C15H23N7O
• 平均质量: 317.38942
• 单一同位素质量: 317.19640839
• SMILES: c1(n(cnn1)CCC)C(NC(=O)c1c(nc(nc1)N(C)C)C)C
• Canonical SMILES: CCCn1cnnc1C(NC(=O)c1cnc(nc1C)N(C)C)C
• InChI: InChI=1S/C15H23N7O/c1-6-7-22-9-17-20-13(22)11(3)18-14(23)12-8-16-15(21(4)5)19-10(12)2/h8-9,11H,6-7H2,1-5H3,(H,18,23)
• InChIKey: GKSNFFXVBKKWSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-4-methyl-N-[1-(4-propyl-4H-1,2,4-triazol-3-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-4-methyl-N-[1-(4-propyl-1,2,4-triazol-3-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-4-methyl-N-[1-(4-propyl-4H-1,2,4-triazol-3-yl)ethyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.030193
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.43164173
• LogD (pH = 7.4): 0.43272647
• Log P: 0.43274042
• 摩尔折射率: 91.4373 cm^3
• 极化性: 32.659042 Å^3
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.74
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 6