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

• ChemBase编号: 367117
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)c1ncccc1O)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)c1ncccc1O)C1CCCC1
• InChI: InChI=1S/C20H22N4O4/c1-28-19-12(10-22-18(26)17-16(25)7-4-8-21-17)9-14-15(23-19)11-24(20(14)27)13-5-2-3-6-13/h4,7-9,13,25H,2-3,5-6,10-11H2,1H3,(H,22,26)
• InChIKey: VJMFLDKNJLWTBD-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-hydroxypyridine-2-carboxamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-3-hydroxypyridine-2-carboxamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-3-hydroxypyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.5383515
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9872309
• LogD (pH = 7.4): 1.7607541
• Log P: 1.9911551
• 摩尔折射率: 102.0349 cm^3
• 极化性: 38.42051 Å^3
• 极化表面积: 104.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.36
• LOG S: -4.0
• 极化表面积: 104.65 Å^2
• 可自由旋转的化学键: 5