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

• ChemBase编号: 833127
• 分子式: C15H15N3O2
• 平均质量: 269.2985
• 单一同位素质量: 269.11642674
• SMILES: N1(C(=O)c2c(C1)nccc2)Cc1c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1CN1Cc2c(C1=O)cccn2
• InChI: InChI=1S/C15H15N3O2/c1-2-20-14-11(5-3-8-17-14)9-18-10-13-12(15(18)19)6-4-7-16-13/h3-8H,2,9-10H2,1H3
• InChIKey: CXBSVNIUQMDJTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.968065
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1854658
• LogD (pH = 7.4): 1.1866448
• Log P: 1.1866599
• 摩尔折射率: 74.7863 cm^3
• 极化性: 28.277382 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.44
• LOG S: -2.4
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4