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

• ChemBase编号: 405210
• 分子式: C20H21FN4O3
• 平均质量: 384.4041432
• 单一同位素质量: 384.15976877
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)c1c(F)cncc1)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)c1ccncc1F)C1CCCC1
• InChI: InChI=1S/C20H21FN4O3/c1-28-19-12(9-23-18(26)14-6-7-22-10-16(14)21)8-15-17(24-19)11-25(20(15)27)13-4-2-3-5-13/h6-8,10,13H,2-5,9,11H2,1H3,(H,23,26)
• InChIKey: NHJAEXYPWPCTFE-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-fluoropyridine-4-carboxamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-3-fluoropyridine-4-carboxamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-3-fluoroisonicotinamide

理论计算性质

JChem

• Acid pKa: 12.331998
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4015388
• LogD (pH = 7.4): 1.4015672
• Log P: 1.4015721
• 摩尔折射率: 100.6424 cm^3
• 极化性: 37.503613 Å^3
• 极化表面积: 84.42 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: 5
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.69
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 5