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

• ChemBase编号: 451395
• 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)COc1cnccc1)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)COc1cccnc1)C1CCCC1
• InChI: InChI=1S/C21H24N4O4/c1-28-20-14(10-23-19(26)13-29-16-7-4-8-22-11-16)9-17-18(24-20)12-25(21(17)27)15-5-2-3-6-15/h4,7-9,11,15H,2-3,5-6,10,12-13H2,1H3,(H,23,26)
• InChIKey: QXACNNJAONGEEP-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-yloxy)acetamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-(pyridin-3-yloxy)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-yloxy)acetamide

理论计算性质

JChem

• Acid pKa: 13.210426
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.85593385
• LogD (pH = 7.4): 0.9206903
• Log P: 0.9215993
• 摩尔折射率: 105.7176 cm^3
• 极化性: 40.52409 Å^3
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.31
• LOG S: -3.21
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 7