5-{3,5-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carbonyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 622868
• 分子式: C16H15N5O4S
• 平均质量: 373.3864
• 单一同位素质量: 373.08447499
• SMILES: c12c(sc(c1C)C(=O)N1C(c3c([nH]cn3)CC1)C(=O)O)ncn(c2=O)C
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)C(=O)c1sc2c(c1C)c(=O)n(cn2)C
• InChI: InChI=1S/C16H15N5O4S/c1-7-9-13(19-6-20(2)14(9)22)26-12(7)15(23)21-4-3-8-10(18-5-17-8)11(21)16(24)25/h5-6,11H,3-4H2,1-2H3,(H,17,18)(H,24,25)
• InChIKey: WUCDCFVAXUZMBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3,5-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carbonyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-{3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-[(3,5-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9517298
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.14159
• LogD (pH = 7.4): -2.3899498
• Log P: -1.0048103
• 摩尔折射率: 94.0817 cm^3
• 极化性: 33.914097 Å^3
• 极化表面积: 118.96 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: 6
• 质子供体: 2
• Log P: -1.4
• LOG S: -2.04
• 极化表面积: 121.18 Å^2
• 可自由旋转的化学键: 2