N-[2-(pyridin-3-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 691712
• 分子式: C15H14N4O
• 平均质量: 266.29786
• 单一同位素质量: 266.11676109
• SMILES: c1(cn2c(ncc2)cc1)C(=O)NCCc1cnccc1
• Canonical SMILES: O=C(c1ccc2n(c1)ccn2)NCCc1cccnc1
• InChI: InChI=1S/C15H14N4O/c20-15(18-7-5-12-2-1-6-16-10-12)13-3-4-14-17-8-9-19(14)11-13/h1-4,6,8-11H,5,7H2,(H,18,20)
• InChIKey: VJJRAADUTRKJEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyridin-3-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-[2-(pyridin-3-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-(2-pyridin-3-ylethyl)imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.27383
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.09417822
• LogD (pH = 7.4): 0.60307246
• Log P: 0.62932765
• 摩尔折射率: 77.1222 cm^3
• 极化性: 28.497242 Å^3
• 极化表面积: 59.29 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: 3
• 质子供体: 1
• Log P: 0.56
• LOG S: -0.32
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 4