4-(2-{4-oxo-3H,4H-thieno[3,2-d]pyrimidin-3-yl}ethyl)benzene-1-sulfonamide

• ChemBase编号: 570595
• 分子式: C14H13N3O3S2
• 平均质量: 335.40132
• 单一同位素质量: 335.03983329
• SMILES: c12c(=O)n(cnc1ccs2)CCc1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: O=c1n(CCc2ccc(cc2)S(=O)(=O)N)cnc2c1scc2
• InChI: InChI=1S/C14H13N3O3S2/c15-22(19,20)11-3-1-10(2-4-11)5-7-17-9-16-12-6-8-21-13(12)14(17)18/h1-4,6,8-9H,5,7H2,(H2,15,19,20)
• InChIKey: TZNSYWKLBHBILR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{4-oxo-3H,4H-thieno[3,2-d]pyrimidin-3-yl}ethyl)benzene-1-sulfonamide
• IUPAC传统名: 4-(2-{4-oxothieno[3,2-d]pyrimidin-3-yl}ethyl)benzenesulfonamide
• 别名: 4-[2-(4-oxothieno[3,2-d]pyrimidin-3(4H)-yl)ethyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.223805
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4802006
• LogD (pH = 7.4): 1.4798843
• Log P: 1.4804643
• 摩尔折射率: 86.2115 cm^3
• 极化性: 32.293053 Å^3
• 极化表面积: 92.83 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: 1
• Log P: 0.57
• LOG S: -2.13
• 极化表面积: 95.05 Å^2
• 可自由旋转的化学键: 4