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

• ChemBase编号: 727976
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)NC(c1c(C)cccc1)c1ccncc1
• Canonical SMILES: O=C(Cn1cc(C)c(=O)[nH]c1=O)NC(c1ccccc1C)c1ccncc1
• InChI: InChI=1S/C20H20N4O3/c1-13-5-3-4-6-16(13)18(15-7-9-21-10-8-15)22-17(25)12-24-11-14(2)19(26)23-20(24)27/h3-11,18H,12H2,1-2H3,(H,22,25)(H,23,26,27)
• InChIKey: PEGYAFGJQCNOCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.000559
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.356819
• LogD (pH = 7.4): 1.4604765
• Log P: 1.4631146
• 摩尔折射率: 99.8063 cm^3
• 极化性: 38.18133 Å^3
• 极化表面积: 91.4 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: 1.13
• LOG S: -1.52
• 极化表面积: 96.85 Å^2
• 可自由旋转的化学键: 5