4,6-dimethyl-2-oxo-N-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 834895
• 分子式: C15H17N7O2
• 平均质量: 327.34118
• 单一同位素质量: 327.14437282
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)NCc1c(n2ncnc2)nccc1
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)NCc1cccnc1n1cncn1
• InChI: InChI=1S/C15H17N7O2/c1-9-12(10(2)21-15(24)20-9)14(23)18-6-11-4-3-5-17-13(11)22-8-16-7-19-22/h3-5,7-9H,6H2,1-2H3,(H,18,23)(H2,20,21,24)
• InChIKey: QFJXROINZYXCDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-oxo-N-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: 4,6-dimethyl-2-oxo-N-{[2-(1,2,4-triazol-1-yl)pyridin-3-yl]methyl}-3,4-dihydro-1H-pyrimidine-5-carboxamide
• 别名: 4,6-dimethyl-2-oxo-N-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.613734
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.94619703
• LogD (pH = 7.4): -0.9461111
• Log P: -0.9461076
• 摩尔折射率: 89.0761 cm^3
• 极化性: 32.343025 Å^3
• 极化表面积: 113.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.81
• LOG S: -2.21
• 极化表面积: 113.83 Å^2
• 可自由旋转的化学键: 4