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

• ChemBase编号: 741513
• 分子式: C21H24N4O4
• 平均质量: 396.43966
• 单一同位素质量: 396.17975527
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)c1c(=O)n(ccc1)C)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)c1cccn(c1=O)C)C1CCCC1
• InChI: InChI=1S/C21H24N4O4/c1-24-9-5-8-15(20(24)27)18(26)22-11-13-10-16-17(23-19(13)29-2)12-25(21(16)28)14-6-3-4-7-14/h5,8-10,14H,3-4,6-7,11-12H2,1-2H3,(H,22,26)
• InChIKey: GTCPHFIRKJKRFV-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)-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-1-methyl-2-oxopyridine-3-carboxamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.894572
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6734929
• LogD (pH = 7.4): 0.67349476
• Log P: 0.67349494
• 摩尔折射率: 108.285 cm^3
• 极化性: 40.361637 Å^3
• 极化表面积: 91.84 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: 0.04
• LOG S: -3.43
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 5