N,N-dimethyl-4-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)benzamide

• ChemBase编号: 517284
• 分子式: C14H15N3O3
• 平均质量: 273.2872
• 单一同位素质量: 273.11134136
• SMILES: c1(=O)c(c([nH]c(=O)[nH]1)C)c1ccc(C(=O)N(C)C)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)c1c(C)[nH]c(=O)[nH]c1=O)C
• InChI: InChI=1S/C14H15N3O3/c1-8-11(12(18)16-14(20)15-8)9-4-6-10(7-5-9)13(19)17(2)3/h4-7H,1-3H3,(H2,15,16,18,20)
• InChIKey: LCAYJWZWXSZFCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)benzamide
• IUPAC传统名: N,N-dimethyl-4-(4-methyl-2,6-dioxo-1,3-dihydropyrimidin-5-yl)benzamide
• 别名: N,N-dimethyl-4-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 9.905762
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.31284496
• LogD (pH = 7.4): 0.31152424
• Log P: 0.31286192
• 摩尔折射率: 75.1123 cm^3
• 极化性: 27.599718 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.3
• LOG S: -2.76
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 2