6-[2-(1H-imidazol-4-yl)ethyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase编号: 680212
• 分子式: C12H12N4O
• 平均质量: 228.24988
• 单一同位素质量: 228.10111102
• SMILES: C1(=O)N(Cc2c1cccn2)CCc1nc[nH]c1
• Canonical SMILES: O=C1N(CCc2nc[nH]c2)Cc2c1cccn2
• InChI: InChI=1S/C12H12N4O/c17-12-10-2-1-4-14-11(10)7-16(12)5-3-9-6-13-8-15-9/h1-2,4,6,8H,3,5,7H2,(H,13,15)
• InChIKey: UBIYXRDBJKUVHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(1H-imidazol-4-yl)ethyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 6-[2-(1H-imidazol-4-yl)ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 6-[2-(1H-imidazol-4-yl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

理论计算性质

JChem

• Acid pKa: 13.048386
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.97885317
• LogD (pH = 7.4): -0.24125975
• Log P: -0.18924727
• 摩尔折射率: 62.5499 cm^3
• 极化性: 23.479074 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.48
• LOG S: -1.76
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3