5-methyl-6-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 573104
• 分子式: C20H17N5O2S
• 平均质量: 391.44628
• 单一同位素质量: 391.11029581
• SMILES: c12c(c(c(s1)C(=O)N1Cc3nc([nH]c3CC1)c1ccccc1)C)c(=O)[nH]cn2
• Canonical SMILES: O=C(c1sc2c(c1C)c(=O)[nH]cn2)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C20H17N5O2S/c1-11-15-18(26)21-10-22-19(15)28-16(11)20(27)25-8-7-13-14(9-25)24-17(23-13)12-5-3-2-4-6-12/h2-6,10H,7-9H2,1H3,(H,23,24)(H,21,22,26)
• InChIKey: UNHODSBPBHVRRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-6-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 5-methyl-6-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-3H-thieno[2,3-d]pyrimidin-4-one
• 别名: 5-methyl-6-[(2-phenyl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)carbonyl]thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.784234
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.822802
• LogD (pH = 7.4): 2.0528796
• Log P: 2.0584664
• 摩尔折射率: 118.3065 cm^3
• 极化性: 39.762444 Å^3
• 极化表面积: 90.45 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: 4
• 质子供体: 2
• Log P: 1.59
• LOG S: -3.41
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 2