6-[2-methyl-1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase编号: 643988
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: N1(C(=O)c2c(C1)nccc2)C(c1nc2c([nH]1)ccc(c2)C)C(C)C
• Canonical SMILES: CC(C(N1Cc2c(C1=O)cccn2)c1nc2c([nH]1)ccc(c2)C)C
• InChI: InChI=1S/C19H20N4O/c1-11(2)17(18-21-14-7-6-12(3)9-15(14)22-18)23-10-16-13(19(23)24)5-4-8-20-16/h4-9,11,17H,10H2,1-3H3,(H,21,22)
• InChIKey: ACXOESGQVZQNKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.6521225
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7021406
• LogD (pH = 7.4): 2.93575
• Log P: 2.9398437
• 摩尔折射率: 92.1861 cm^3
• 极化性: 36.4178 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: 2.75
• LOG S: -3.88
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3