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

• ChemBase编号: 550577
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)C)OC)CCc1ncccc1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)C)CCc1ccccn1
• InChI: InChI=1S/C18H20N4O3/c1-12(23)20-10-13-9-15-16(21-17(13)25-2)11-22(18(15)24)8-6-14-5-3-4-7-19-14/h3-5,7,9H,6,8,10-11H2,1-2H3,(H,20,23)
• InChIKey: GRJCYHUNMIOTPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.922066
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.048977897
• LogD (pH = 7.4): 0.092367046
• Log P: 0.092951626
• 摩尔折射率: 92.1321 cm^3
• 极化性: 35.031994 Å^3
• 极化表面积: 84.42 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: 5
• 质子供体: 1
• Log P: -0.54
• LOG S: -1.23
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6