N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 665531
• 分子式: C16H15N5O3
• 平均质量: 325.322
• 单一同位素质量: 325.11748937
• SMILES: n1(c(ncc1)C)c1c(CNC(=O)c2cc(=O)[nH]c(=O)[nH]2)cccc1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)NCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C16H15N5O3/c1-10-17-6-7-21(10)13-5-3-2-4-11(13)9-18-15(23)12-8-14(22)20-16(24)19-12/h2-8H,9H2,1H3,(H,18,23)(H2,19,20,22,24)
• InChIKey: VOQHWEBAOVCYSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-{[2-(2-methylimidazol-1-yl)phenyl]methyl}-2,6-dioxo-1,3-dihydropyrimidine-4-carboxamide
• 别名: N-[2-(2-methyl-1H-imidazol-1-yl)benzyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.82487
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.1520463
• LogD (pH = 7.4): -0.34990904
• Log P: -0.2002287
• 摩尔折射率: 96.9952 cm^3
• 极化性: 32.91451 Å^3
• 极化表面积: 105.12 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: 0.08
• LOG S: -2.95
• 极化表面积: 112.64 Å^2
• 可自由旋转的化学键: 4