N-({6-ethyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-(morpholin-4-yl)acetamide

• ChemBase编号: 349176
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)CN1CCOCC1)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)CN1CCOCC1
• InChI: InChI=1S/C17H24N4O4/c1-3-21-10-14-13(17(21)23)8-12(16(19-14)24-2)9-18-15(22)11-20-4-6-25-7-5-20/h8H,3-7,9-11H2,1-2H3,(H,18,22)
• InChIKey: FSXDNPSWSONEFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({6-ethyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-(morpholin-4-yl)acetamide
• IUPAC传统名: N-({6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-(morpholin-4-yl)acetamide
• 别名: N-[(6-ethyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-morpholin-4-ylacetamide

理论计算性质

JChem

• Acid pKa: 13.93309
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8841566
• LogD (pH = 7.4): -0.705358
• Log P: -0.7025277
• 摩尔折射率: 92.7513 cm^3
• 极化性: 35.23147 Å^3
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.73
• LOG S: -2.43
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 6