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

• ChemBase编号: 650093
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(nc2n(c1)ccc(c2)C)C(=O)NCC(N1CCCCC1)c1cnccc1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2)C(=O)NCC(c1cccnc1)N1CCCCC1
• InChI: InChI=1S/C21H25N5O/c1-16-7-11-26-15-18(24-20(26)12-16)21(27)23-14-19(17-6-5-8-22-13-17)25-9-3-2-4-10-25/h5-8,11-13,15,19H,2-4,9-10,14H2,1H3,(H,23,27)
• InChIKey: NAZHNGIKWZMCHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 7-methyl-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 7-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: 14.658525
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.122484654
• LogD (pH = 7.4): 1.7835593
• Log P: 2.168716
• 摩尔折射率: 106.8677 cm^3
• 极化性: 40.271263 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