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

• ChemBase编号: 863095
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)c1c(CC)cccc1)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)c1ccccc1CC
• InChI: InChI=1S/C20H23N3O3/c1-4-13-8-6-7-9-15(13)18(24)21-11-14-10-16-17(22-19(14)26-3)12-23(5-2)20(16)25/h6-10H,4-5,11-12H2,1-3H3,(H,21,24)
• InChIKey: MTPAVWVCQFIPKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9772005
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4366367
• LogD (pH = 7.4): 2.4366386
• Log P: 2.4366388
• 摩尔折射率: 100.5605 cm^3
• 极化性: 37.458183 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.89
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6