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

• ChemBase编号: 473422
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)Cc1cnccc1)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)Cc1cccnc1)C1CCCC1
• InChI: InChI=1S/C21H24N4O3/c1-28-20-15(12-23-19(26)9-14-5-4-8-22-11-14)10-17-18(24-20)13-25(21(17)27)16-6-2-3-7-16/h4-5,8,10-11,16H,2-3,6-7,9,12-13H2,1H3,(H,23,26)
• InChIKey: AGRAISCRYDXATC-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)-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-(pyridin-3-yl)acetamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-pyridin-3-ylacetamide

理论计算性质

JChem

• Acid pKa: 13.9300165
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1579913
• LogD (pH = 7.4): 1.2378885
• Log P: 1.2390356
• 摩尔折射率: 104.4774 cm^3
• 极化性: 39.817123 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: 0.37
• LOG S: -0.99
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6