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

• ChemBase编号: 729493
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1c(cn2c1c(ccc2)C)C(=O)NCC(N1CCCCC1)c1cnccc1
• Canonical SMILES: O=C(c1cn2c(n1)c(C)ccc2)NCC(c1cccnc1)N1CCCCC1
• InChI: InChI=1S/C21H25N5O/c1-16-7-6-12-26-15-18(24-20(16)26)21(27)23-14-19(17-8-5-9-22-13-17)25-10-3-2-4-11-25/h5-9,12-13,15,19H,2-4,10-11,14H2,1H3,(H,23,27)
• InChIKey: LMEJPNVQQNRMDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 8-methyl-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 8-methyl-N-(2-piperidin-1-yl-2-pyridin-3-ylethyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.638489
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1245262
• LogD (pH = 7.4): 1.7859013
• Log P: 2.168716
• 摩尔折射率: 106.8677 cm^3
• 极化性: 40.27094 Å^3
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.58
• LOG S: -1.9
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 5