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

• ChemBase编号: 344695
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)CCCC(=O)N)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)CCCC(=O)N)C1CCCC1
• InChI: InChI=1S/C19H26N4O4/c1-27-18-12(10-21-17(25)8-4-7-16(20)24)9-14-15(22-18)11-23(19(14)26)13-5-2-3-6-13/h9,13H,2-8,10-11H2,1H3,(H2,20,24)(H,21,25)
• InChIKey: YCRVIPMWPSZFGG-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)pentanediamide
• IUPAC传统名: N'-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)pentanediamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]pentanediamide

理论计算性质

JChem

• Acid pKa: 13.942496
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.084854946
• LogD (pH = 7.4): 0.08485684
• Log P: 0.08485697
• 摩尔折射率: 99.2289 cm^3
• 极化性: 37.908443 Å^3
• 极化表面积: 114.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.68
• LOG S: -2.66
• 极化表面积: 114.62 Å^2
• 可自由旋转的化学键: 8