1-methyl-2,4-dioxo-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 718448
• 分子式: C15H14N6O3
• 平均质量: 326.31006
• 单一同位素质量: 326.11273834
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)NCc1nc(n[nH]1)c1ccccc1
• Canonical SMILES: O=C(c1cn(C)c(=O)[nH]c1=O)NCc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C15H14N6O3/c1-21-8-10(14(23)18-15(21)24)13(22)16-7-11-17-12(20-19-11)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,16,22)(H,17,19,20)(H,18,23,24)
• InChIKey: NUUYZTKPXBKGJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2,4-dioxo-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: 1-methyl-2,4-dioxo-N-[(5-phenyl-2H-1,2,4-triazol-3-yl)methyl]-3H-pyrimidine-5-carboxamide
• 别名: 1-methyl-2,4-dioxo-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.001998
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.5394623
• LogD (pH = 7.4): 0.44464654
• Log P: 0.54080033
• 摩尔折射率: 95.8714 cm^3
• 极化性: 32.137638 Å^3
• 极化表面积: 120.08 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: -0.58
• LOG S: -2.39
• 极化表面积: 125.53 Å^2
• 可自由旋转的化学键: 4