4-(1,3,6-trimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)benzoic acid

• ChemBase编号: 409131
• 分子式: C14H14N2O4
• 平均质量: 274.27196
• 单一同位素质量: 274.09535694
• SMILES: n1(c(=O)c(c(n(c1=O)C)C)c1ccc(C(=O)O)cc1)C
• Canonical SMILES: OC(=O)c1ccc(cc1)c1c(C)n(C)c(=O)n(c1=O)C
• InChI: InChI=1S/C14H14N2O4/c1-8-11(12(17)16(3)14(20)15(8)2)9-4-6-10(7-5-9)13(18)19/h4-7H,1-3H3,(H,18,19)
• InChIKey: BAMGTXLSBKNKDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3,6-trimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)benzoic acid
• IUPAC传统名: 4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)benzoic acid
• 别名: 4-(1,3,6-trimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.916352
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4701334
• LogD (pH = 7.4): -2.0852618
• Log P: 1.1198045
• 摩尔折射率: 73.2901 cm^3
• 极化性: 27.112759 Å^3
• 极化表面积: 77.92 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: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -2.6
• 极化表面积: 81.3 Å^2
• 可自由旋转的化学键: 2