N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

• ChemBase编号: 567172
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)NC(Cn1cncc1)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)[nH]c(=O)[nH]c1=O)NC(c1ccccc1)Cn1cncc1
• InChI: InChI=1S/C18H19N5O3/c1-12-14(17(25)22-18(26)20-12)9-16(24)21-15(10-23-8-7-19-11-23)13-5-3-2-4-6-13/h2-8,11,15H,9-10H2,1H3,(H,21,24)(H2,20,22,25,26)
• InChIKey: UNQJTBVEWAKWDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide
• IUPAC传统名: N-[2-(imidazol-1-yl)-1-phenylethyl]-2-(4-methyl-2,6-dioxo-1,3-dihydropyrimidin-5-yl)acetamide
• 别名: N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.938138
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.5566078
• LogD (pH = 7.4): -0.09342952
• Log P: -0.025440346
• 摩尔折射率: 95.3541 cm^3
• 极化性: 36.001743 Å^3
• 极化表面积: 105.12 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: 4
• 质子供体: 3
• Log P: 0.69
• LOG S: -2.37
• 极化表面积: 112.64 Å^2
• 可自由旋转的化学键: 6