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

• ChemBase编号: 548601
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)C(n1cncc1)C)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)C(n1cncc1)C)C1CCCC1
• InChI: InChI=1S/C20H25N5O3/c1-13(24-8-7-21-12-24)18(26)22-10-14-9-16-17(23-19(14)28-2)11-25(20(16)27)15-5-3-4-6-15/h7-9,12-13,15H,3-6,10-11H2,1-2H3,(H,22,26)
• InChIKey: YYAJTGQLPJBZIZ-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-(1H-imidazol-1-yl)propanamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-(imidazol-1-yl)propanamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-(1H-imidazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.575579
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.45071727
• LogD (pH = 7.4): 0.9146666
• Log P: 0.9709133
• 摩尔折射率: 103.7567 cm^3
• 极化性: 39.39712 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.58
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6