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

• ChemBase编号: 607256
• 分子式: C19H18N4O4
• 平均质量: 366.37062
• 单一同位素质量: 366.13280508
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)NC(c1ccc(cc1)OC)c1ccncc1
• Canonical SMILES: COc1ccc(cc1)C(c1ccncc1)NC(=O)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C19H18N4O4/c1-27-15-4-2-12(3-5-15)17(13-6-8-20-9-7-13)22-16(24)10-14-11-21-19(26)23-18(14)25/h2-9,11,17H,10H2,1H3,(H,22,24)(H2,21,23,25,26)
• InChIKey: KHRROMRLURTKDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]acetamide
• IUPAC传统名: 2-(2,4-dioxo-1,3-dihydropyrimidin-5-yl)-N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]acetamide
• 别名: 2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.673239
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.108376086
• LogD (pH = 7.4): 0.21084456
• Log P: 0.21468945
• 摩尔折射率: 96.5134 cm^3
• 极化性: 37.120407 Å^3
• 极化表面积: 109.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.6
• LOG S: -1.08
• 极化表面积: 116.94 Å^2
• 可自由旋转的化学键: 6