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

• ChemBase编号: 597516
• 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)CCc1cnccc1)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)CCc1cccnc1
• InChI: InChI=1S/C19H22N4O3/c1-3-23-12-16-15(19(23)25)9-14(18(22-16)26-2)11-21-17(24)7-6-13-5-4-8-20-10-13/h4-5,8-10H,3,6-7,11-12H2,1-2H3,(H,21,24)
• InChIKey: NVGZVLCCNYOGFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.946011
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5937966
• LogD (pH = 7.4): 0.684388
• Log P: 0.6857103
• 摩尔折射率: 97.4138 cm^3
• 极化性: 36.866802 Å^3
• 极化表面积: 84.42 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: 5
• 质子供体: 1
• Log P: -0.09
• LOG S: -1.72
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 7