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

• ChemBase编号: 545000
• 分子式: C17H16N4O
• 平均质量: 292.33514
• 单一同位素质量: 292.13241115
• SMILES: N1(C(=O)c2c(C1)nccc2)Cc1nc2c([nH]1)cc(c(c2)C)C
• Canonical SMILES: O=C1N(Cc2[nH]c3c(n2)cc(c(c3)C)C)Cc2c1cccn2
• InChI: InChI=1S/C17H16N4O/c1-10-6-13-14(7-11(10)2)20-16(19-13)9-21-8-15-12(17(21)22)4-3-5-18-15/h3-7H,8-9H2,1-2H3,(H,19,20)
• InChIKey: KBWYYKGDGAUPEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.944317
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6210405
• LogD (pH = 7.4): 1.9891354
• Log P: 1.9970056
• 摩尔折射率: 83.7378 cm^3
• 极化性: 32.64933 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.01
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2