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

• ChemBase编号: 400828
• 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)CNc1c2scc(c2ncn1)C)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNc1ncnc2c1scc2C
• InChI: InChI=1S/C18H19N5O2S/c1-4-23-7-13-12(18(23)24)5-11(17(22-13)25-3)6-19-16-15-14(20-9-21-16)10(2)8-26-15/h5,8-9H,4,6-7H2,1-3H3,(H,19,20,21)
• InChIKey: MAVVGMSGYGSXMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-methoxy-3-[({7-methylthieno[3,2-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-[({7-methylthieno[3,2-d]pyrimidin-4-yl}amino)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 6-ethyl-2-methoxy-3-{[(7-methylthieno[3,2-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: 14.009183
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3169763
• LogD (pH = 7.4): 2.3232732
• Log P: 2.3233542
• 摩尔折射率: 102.1241 cm^3
• 极化性: 38.30804 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: 3.22
• LOG S: -4.64
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 5