N-[2-hydroxy-2-(thiophen-2-yl)ethyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 540930
• 分子式: C13H15N3O4S
• 平均质量: 309.3409
• 单一同位素质量: 309.07832698
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCC(c1sccc1)O)C
• Canonical SMILES: OC(c1cccs1)CNC(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C13H15N3O4S/c1-15-8(6-11(18)16(2)13(15)20)12(19)14-7-9(17)10-4-3-5-21-10/h3-6,9,17H,7H2,1-2H3,(H,14,19)
• InChIKey: PSZHXJGFQILVKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-2-(thiophen-2-yl)ethyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[2-hydroxy-2-(thiophen-2-yl)ethyl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• 别名: N-[2-hydroxy-2-(2-thienyl)ethyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.640316
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.35655951
• LogD (pH = 7.4): -0.3565596
• Log P: -0.35655937
• 摩尔折射率: 77.2519 cm^3
• 极化性: 28.98575 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.02
• LOG S: -2.75
• 极化表面积: 93.33 Å^2
• 可自由旋转的化学键: 4