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-4-carboxamide

• ChemBase编号: 637798
• 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)c1cc(=O)n(cc1)C)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)c1ccn(c(=O)c1)C)C1CCCC1
• InChI: InChI=1S/C21H24N4O4/c1-24-8-7-13(10-18(24)26)19(27)22-11-14-9-16-17(23-20(14)29-2)12-25(21(16)28)15-5-3-4-6-15/h7-10,15H,3-6,11-12H2,1-2H3,(H,22,27)
• InChIKey: UKCQAJIOIGMGAR-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-4-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-4-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-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.933637
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5213034
• LogD (pH = 7.4): 0.52130556
• Log P: 0.52130574
• 摩尔折射率: 108.2099 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: 0.0
• LOG S: -3.4
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 5