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

• ChemBase编号: 733007
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)CCO)OC)CCc1ncccc1
• Canonical SMILES: OCCC(=O)NCc1cc2c(nc1OC)CN(C2=O)CCc1ccccn1
• InChI: InChI=1S/C19H22N4O4/c1-27-18-13(11-21-17(25)6-9-24)10-15-16(22-18)12-23(19(15)26)8-5-14-4-2-3-7-20-14/h2-4,7,10,24H,5-6,8-9,11-12H2,1H3,(H,21,25)
• InChIKey: LTXYQLONIRQHSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.903979
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5312574
• LogD (pH = 7.4): -0.48786828
• Log P: -0.48728368
• 摩尔折射率: 98.5337 cm^3
• 极化性: 37.518085 Å^3
• 极化表面积: 104.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.49
• LOG S: -0.64
• 极化表面积: 104.65 Å^2
• 可自由旋转的化学键: 8