2-methyl-6-(2-methylpropyl)-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]pyrimidine-4-carboxamide

• ChemBase编号: 471516
• 分子式: C14H20N6O2
• 平均质量: 304.3476
• 单一同位素质量: 304.16477391
• SMILES: [nH]1c(n[nH]c1=O)C(NC(=O)c1nc(nc(c1)CC(C)C)C)C
• Canonical SMILES: CC(Cc1nc(C)nc(c1)C(=O)NC(c1n[nH]c(=O)[nH]1)C)C
• InChI: InChI=1S/C14H20N6O2/c1-7(2)5-10-6-11(17-9(4)16-10)13(21)15-8(3)12-18-14(22)20-19-12/h6-8H,5H2,1-4H3,(H,15,21)(H2,18,19,20,22)
• InChIKey: WLCXYSRHCDXQHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-(2-methylpropyl)-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]pyrimidine-4-carboxamide
• IUPAC传统名: 2-methyl-6-(2-methylpropyl)-N-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]pyrimidine-4-carboxamide
• 别名: 6-isobutyl-2-methyl-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]pyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.382425
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.9047798
• LogD (pH = 7.4): 1.8640602
• Log P: 1.9053913
• 摩尔折射率: 80.4182 cm^3
• 极化性: 30.22286 Å^3
• 极化表面积: 108.37 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: 3
• Log P: 0.32
• LOG S: -3.0
• 极化表面积: 116.42 Å^2
• 可自由旋转的化学键: 5