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

• ChemBase编号: 759726
• 分子式: C13H19N7O2
• 平均质量: 305.33566
• 单一同位素质量: 305.16002288
• SMILES: n1(c(=O)[nH]nc1CCNC(=O)c1c(nc(nc1)N(C)C)C)C
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)NCCc1n[nH]c(=O)n1C
• InChI: InChI=1S/C13H19N7O2/c1-8-9(7-15-12(16-8)19(2)3)11(21)14-6-5-10-17-18-13(22)20(10)4/h7H,5-6H2,1-4H3,(H,14,21)(H,18,22)
• InChIKey: JEAJRSWMOIMODC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.971514
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.3565971
• LogD (pH = 7.4): -0.356677
• Log P: -0.35558873
• 摩尔折射率: 81.8661 cm^3
• 极化性: 29.62822 Å^3
• 极化表面积: 102.82 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: 2
• Log P: -0.98
• LOG S: -1.9
• 极化表面积: 108.8 Å^2
• 可自由旋转的化学键: 5