N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-2,5-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 576095
• 分子式: C13H13N3O4S2
• 平均质量: 339.39002
• 单一同位素质量: 339.03474791
• SMILES: c12c(sc(c1C)C(=O)NC1CS(=O)(=O)C=C1)nc([nH]c2=O)C
• Canonical SMILES: O=C(c1sc2c(c1C)c(=O)[nH]c(n2)C)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C13H13N3O4S2/c1-6-9-11(17)14-7(2)15-13(9)21-10(6)12(18)16-8-3-4-22(19,20)5-8/h3-4,8H,5H2,1-2H3,(H,16,18)(H,14,15,17)
• InChIKey: NGPPCRYSIUCWOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-2,5-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-2,5-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.544845
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.46376836
• LogD (pH = 7.4): -0.46643385
• Log P: -0.46369603
• 摩尔折射率: 82.9171 cm^3
• 极化性: 30.896769 Å^3
• 极化表面积: 104.7 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: 5
• 质子供体: 2
• Log P: -0.86
• LOG S: -2.25
• 极化表面积: 108.99 Å^2
• 可自由旋转的化学键: 2