5,6-dimethyl-2-(2-{5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}ethyl)-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 863069
• 分子式: C17H16N4O2S
• 平均质量: 340.39954
• 单一同位素质量: 340.09939677
• SMILES: c12c(c(=O)[nH]c(n1)CCN1C(=O)c3c(C1)nccc3)c(c(s2)C)C
• Canonical SMILES: O=C1N(CCc2[nH]c(=O)c3c(n2)sc(c3C)C)Cc2c1cccn2
• InChI: InChI=1S/C17H16N4O2S/c1-9-10(2)24-16-14(9)15(22)19-13(20-16)5-7-21-8-12-11(17(21)23)4-3-6-18-12/h3-4,6H,5,7-8H2,1-2H3,(H,19,20,22)
• InChIKey: SXXSGNFHBZUBMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-2-(2-{5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}ethyl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 5,6-dimethyl-2-(2-{5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl}ethyl)-3H-thieno[2,3-d]pyrimidin-4-one
• 别名: 5,6-dimethyl-2-[2-(5-oxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl)ethyl]thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.5265465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7020637
• LogD (pH = 7.4): 1.7011267
• Log P: 1.7037674
• 摩尔折射率: 92.6987 cm^3
• 极化性: 33.570354 Å^3
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.41
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3