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

• ChemBase编号: 613637
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)NCc1ccc(n2ncnc2)cc1
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)NCc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C16H18N6O2/c1-10-14(11(2)21-16(24)20-10)15(23)18-7-12-3-5-13(6-4-12)22-9-17-8-19-22/h3-6,8-10H,7H2,1-2H3,(H,18,23)(H2,20,21,24)
• InChIKey: RATVUBDCHNZJIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.737514
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.322991
• LogD (pH = 7.4): -0.32289574
• Log P: -0.32289273
• 摩尔折射率: 90.9195 cm^3
• 极化性: 33.851936 Å^3
• 极化表面积: 100.94 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: 4
• 质子供体: 3
• Log P: 1.45
• LOG S: -2.82
• 极化表面积: 100.94 Å^2
• 可自由旋转的化学键: 4