2-hydroxy-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: 822117
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)CO)OC)CCc1ncccc1
• Canonical SMILES: OCC(=O)NCc1cc2c(nc1OC)CN(C2=O)CCc1ccccn1
• InChI: InChI=1S/C18H20N4O4/c1-26-17-12(9-20-16(24)11-23)8-14-15(21-17)10-22(18(14)25)7-5-13-4-2-3-6-19-13/h2-4,6,8,23H,5,7,9-11H2,1H3,(H,20,24)
• InChIKey: BFSDHSAGWWGJJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-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: 2-hydroxy-N-({2-methoxy-5-oxo-6-[2-(pyridin-2-yl)ethyl]-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)acetamide
• 别名: 2-hydroxy-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: 12.987586
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.76827013
• LogD (pH = 7.4): -0.7248819
• Log P: -0.7242964
• 摩尔折射率: 93.8343 cm^3
• 极化性: 35.686455 Å^3
• 极化表面积: 104.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.73
• LOG S: -1.19
• 极化表面积: 104.65 Å^2
• 可自由旋转的化学键: 7