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

• ChemBase编号: 544802
• 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)CC1OCCNC1)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)CC1CNCCO1
• InChI: InChI=1S/C17H24N4O4/c1-3-21-10-14-13(17(21)23)6-11(16(20-14)24-2)8-19-15(22)7-12-9-18-4-5-25-12/h6,12,18H,3-5,7-10H2,1-2H3,(H,19,22)
• InChIKey: OVNPEJQXIFQWSI-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-2-yl)acetamide
• IUPAC传统名: N-({6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-(morpholin-2-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-2-ylacetamide

理论计算性质

JChem

• Acid pKa: 13.9615555
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.5554984
• LogD (pH = 7.4): -1.8666685
• Log P: -0.7887958
• 摩尔折射率: 91.8262 cm^3
• 极化性: 35.23147 Å^3
• 极化表面积: 92.79 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: 2
• Log P: -1.83
• LOG S: -1.49
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 6