N-({6-cyclopentyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-1H-pyrrole-2-carboxamide

• ChemBase编号: 756859
• 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)c1[nH]ccc1)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)c1ccc[nH]1)C1CCCC1
• InChI: InChI=1S/C19H22N4O3/c1-26-18-12(10-21-17(24)15-7-4-8-20-15)9-14-16(22-18)11-23(19(14)25)13-5-2-3-6-13/h4,7-9,13,20H,2-3,5-6,10-11H2,1H3,(H,21,24)
• InChIKey: QMMWGYUGFRQBKK-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)-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-1H-pyrrole-2-carboxamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.579033
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4764259
• LogD (pH = 7.4): 1.4764276
• Log P: 1.4764278
• 摩尔折射率: 97.2192 cm^3
• 极化性: 36.389168 Å^3
• 极化表面积: 87.32 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: 4
• 质子供体: 2
• Log P: 1.88
• LOG S: -3.39
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5