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

• ChemBase编号: 745314
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)NC(Cn1cncc1)c1ccccc1
• Canonical SMILES: O=C(c1cn(C)c(=O)[nH]c1=O)NC(c1ccccc1)Cn1cncc1
• InChI: InChI=1S/C17H17N5O3/c1-21-9-13(16(24)20-17(21)25)15(23)19-14(10-22-8-7-18-11-22)12-5-3-2-4-6-12/h2-9,11,14H,10H2,1H3,(H,19,23)(H,20,24,25)
• InChIKey: OPAXFUBLNLRHIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.979597
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.46776614
• LogD (pH = 7.4): -0.014442415
• Log P: 0.06352871
• 摩尔折射率: 89.8825 cm^3
• 极化性: 34.168446 Å^3
• 极化表面积: 96.33 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: 4
• 质子供体: 2
• Log P: -0.74
• LOG S: -2.35
• 极化表面积: 101.78 Å^2
• 可自由旋转的化学键: 5