N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]-1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 571725
• 分子式: C19H18N4O4
• 平均质量: 366.37062
• 单一同位素质量: 366.13280508
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)NC(c1ccc(cc1)OC)c1ccncc1
• Canonical SMILES: COc1ccc(cc1)C(c1ccncc1)NC(=O)c1cn(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C19H18N4O4/c1-23-11-15(18(25)22-19(23)26)17(24)21-16(13-7-9-20-10-8-13)12-3-5-14(27-2)6-4-12/h3-11,16H,1-2H3,(H,21,24)(H,22,25,26)
• InChIKey: WFQPKMHMMKIEJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.976703
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.39930633
• LogD (pH = 7.4): 0.49293897
• Log P: 0.5057312
• 摩尔折射率: 96.8609 cm^3
• 极化性: 37.120403 Å^3
• 极化表面积: 100.63 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: -0.1
• LOG S: -1.8
• 极化表面积: 106.08 Å^2
• 可自由旋转的化学键: 5