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

• ChemBase编号: 609690
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)c1cc(ncc1)CC)OC)CC
• Canonical SMILES: CCc1nccc(c1)C(=O)NCc1cc2c(nc1OC)CN(C2=O)CC
• InChI: InChI=1S/C19H22N4O3/c1-4-14-8-12(6-7-20-14)17(24)21-10-13-9-15-16(22-18(13)26-3)11-23(5-2)19(15)25/h6-9H,4-5,10-11H2,1-3H3,(H,21,24)
• InChIKey: GTOXTHHRYIRGAN-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)pyridine-4-carboxamide
• IUPAC传统名: 2-ethyl-N-({6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)pyridine-4-carboxamide
• 别名: 2-ethyl-N-[(6-ethyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.750563
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0819626
• LogD (pH = 7.4): 1.0927428
• Log P: 1.0928823
• 摩尔折射率: 97.9798 cm^3
• 极化性: 36.58249 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: 1.21
• LOG S: -2.82
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6