2-(2-ethoxypyridin-3-yl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 484371
• 分子式: C16H17N3O2
• 平均质量: 283.32508
• 单一同位素质量: 283.1320768
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)c1c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1c1nc2CCCc2cc1C(=O)N
• InChI: InChI=1S/C16H17N3O2/c1-2-21-16-11(6-4-8-18-16)14-12(15(17)20)9-10-5-3-7-13(10)19-14/h4,6,8-9H,2-3,5,7H2,1H3,(H2,17,20)
• InChIKey: ODJAFDLYKXHOMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethoxypyridin-3-yl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-(2-ethoxypyridin-3-yl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-(2-ethoxypyridin-3-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.302537
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0949442
• LogD (pH = 7.4): 2.0967891
• Log P: 2.0968127
• 摩尔折射率: 79.5695 cm^3
• 极化性: 31.32631 Å^3
• 极化表面积: 78.1 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: 1
• Log P: 2.2
• LOG S: -3.15
• 极化表面积: 78.1 Å^2
• 可自由旋转的化学键: 4