N-[2-(dimethylsulfamoyl)ethyl]-2,5-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 336882
• 分子式: C13H18N4O4S2
• 平均质量: 358.43642
• 单一同位素质量: 358.07694708
• SMILES: c12c(sc(c1C)C(=O)NCCS(=O)(=O)N(C)C)nc([nH]c2=O)C
• Canonical SMILES: O=C(c1sc2c(c1C)c(=O)[nH]c(n2)C)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C13H18N4O4S2/c1-7-9-11(18)15-8(2)16-13(9)22-10(7)12(19)14-5-6-23(20,21)17(3)4/h5-6H2,1-4H3,(H,14,19)(H,15,16,18)
• InChIKey: VCEOYVKWYWMGEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylsulfamoyl)ethyl]-2,5-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-[2-(dimethylsulfamoyl)ethyl]-2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-{2-[(dimethylamino)sulfonyl]ethyl}-2,5-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.544919
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6672497
• LogD (pH = 7.4): -0.6699149
• Log P: -0.6671775
• 摩尔折射率: 88.4711 cm^3
• 极化性: 33.016914 Å^3
• 极化表面积: 107.94 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: 5
• 质子供体: 2
• Log P: -0.16
• LOG S: -2.99
• 极化表面积: 112.23 Å^2
• 可自由旋转的化学键: 4