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

• ChemBase编号: 643001
• 分子式: C15H15N3O2
• 平均质量: 269.2985
• 单一同位素质量: 269.11642674
• SMILES: c1(c(nc2c(c1)CCC2)c1cnc(cc1)OC)C(=O)N
• Canonical SMILES: COc1ccc(cn1)c1nc2CCCc2cc1C(=O)N
• InChI: InChI=1S/C15H15N3O2/c1-20-13-6-5-10(8-17-13)14-11(15(16)19)7-9-3-2-4-12(9)18-14/h5-8H,2-4H2,1H3,(H2,16,19)
• InChIKey: DWZOSFMECOWICV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.433762
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7277732
• LogD (pH = 7.4): 1.7398486
• Log P: 1.7400047
• 摩尔折射率: 74.8209 cm^3
• 极化性: 29.477726 Å^3
• 极化表面积: 78.1 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: 4
• 质子供体: 1
• Log P: 1.88
• LOG S: -2.77
• 极化表面积: 78.1 Å^2
• 可自由旋转的化学键: 3