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

• ChemBase编号: 663698
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)CCc1ccncc1)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)CCc1ccncc1)C1CCCC1
• InChI: InChI=1S/C22H26N4O3/c1-29-21-16(13-24-20(27)7-6-15-8-10-23-11-9-15)12-18-19(25-21)14-26(22(18)28)17-4-2-3-5-17/h8-12,17H,2-7,13-14H2,1H3,(H,24,27)
• InChIKey: PLSZXJHLPYFCLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.947455
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5670366
• LogD (pH = 7.4): 1.6818631
• Log P: 1.6836042
• 摩尔折射率: 109.0784 cm^3
• 极化性: 41.654854 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: 0.87
• LOG S: -1.52
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 7