6-ethyl-2-methoxy-3-[({2-methylthieno[2,3-d]pyrimidin-4-yl}amino)methyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase编号: 452259
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNc1c2c(nc(n1)C)scc2)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNc1nc(C)nc2c1ccs2
• InChI: InChI=1S/C18H19N5O2S/c1-4-23-9-14-13(18(23)24)7-11(16(22-14)25-3)8-19-15-12-5-6-26-17(12)21-10(2)20-15/h5-7H,4,8-9H2,1-3H3,(H,19,20,21)
• InChIKey: ZGQRLIYJHMICCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.011294
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2607536
• LogD (pH = 7.4): 2.3867316
• Log P: 2.388605
• 摩尔折射率: 102.0319 cm^3
• 极化性: 37.671688 Å^3
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.31
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 5