2-{2-[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)formamido]ethyl}-4-methyl-1,3-thiazole-5-carboxylic acid

• ChemBase编号: 710636
• 分子式: C14H16N4O5S
• 平均质量: 352.36564
• 单一同位素质量: 352.08414063
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCCc1nc(c(s1)C(=O)O)C)C
• Canonical SMILES: OC(=O)c1sc(nc1C)CCNC(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C14H16N4O5S/c1-7-11(13(21)22)24-9(16-7)4-5-15-12(20)8-6-10(19)18(3)14(23)17(8)2/h6H,4-5H2,1-3H3,(H,15,20)(H,21,22)
• InChIKey: BRJCGUSOUNOHNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)formamido]ethyl}-4-methyl-1,3-thiazole-5-carboxylic acid
• IUPAC传统名: 2-{2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)formamido]ethyl}-4-methyl-1,3-thiazole-5-carboxylic acid
• 别名: 2-(2-{[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl)carbonyl]amino}ethyl)-4-methyl-1,3-thiazole-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0443966
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.1741865
• LogD (pH = 7.4): -4.218311
• Log P: -0.7487413
• 摩尔折射率: 85.2661 cm^3
• 极化性: 31.72245 Å^3
• 极化表面积: 119.91 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: 6
• 质子供体: 2
• Log P: 0.54
• LOG S: -2.23
• 极化表面积: 123.29 Å^2
• 可自由旋转的化学键: 5