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

• ChemBase编号: 388929
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)NC(c1n(ccn1)C)c1ccccc1)C
• Canonical SMILES: O=C(Cc1c[nH]c(=O)n(c1=O)C)NC(c1nccn1C)c1ccccc1
• InChI: InChI=1S/C18H19N5O3/c1-22-9-8-19-16(22)15(12-6-4-3-5-7-12)21-14(24)10-13-11-20-18(26)23(2)17(13)25/h3-9,11,15H,10H2,1-2H3,(H,20,26)(H,21,24)
• InChIKey: GAWDACGUNDJVOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.550209
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.30720103
• LogD (pH = 7.4): 0.13214387
• Log P: 0.14427093
• 摩尔折射率: 94.3574 cm^3
• 极化性: 35.92077 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: 0.92
• LOG S: -2.56
• 极化表面积: 101.78 Å^2
• 可自由旋转的化学键: 5