6-oxo-2-(propan-2-yl)-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 478687
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: c1(c(=O)[nH]c(nc1)C(C)C)C(=O)NCc1ccc(n2ncnc2)cc1
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C(C)C)NCc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C17H18N6O2/c1-11(2)15-19-8-14(17(25)22-15)16(24)20-7-12-3-5-13(6-4-12)23-10-18-9-21-23/h3-6,8-11H,7H2,1-2H3,(H,20,24)(H,19,22,25)
• InChIKey: QFROGBKARKXEQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-2-(propan-2-yl)-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: 2-isopropyl-4-oxo-N-{[4-(1,2,4-triazol-1-yl)phenyl]methyl}-3H-pyrimidine-5-carboxamide
• 别名: 2-isopropyl-6-oxo-N-[4-(1H-1,2,4-triazol-1-yl)benzyl]-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.953191
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.861951
• LogD (pH = 7.4): 0.85158527
• Log P: 0.8621867
• 摩尔折射率: 93.4927 cm^3
• 极化性: 35.280075 Å^3
• 极化表面积: 101.27 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: -0.01
• LOG S: -2.97
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 5