2-methyl-N-(piperidin-4-ylmethyl)imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 322589
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: n12c(nc(c2)C)ccc(c1)C(=O)NCC1CCNCC1
• Canonical SMILES: Cc1cn2c(n1)ccc(c2)C(=O)NCC1CCNCC1
• InChI: InChI=1S/C15H20N4O/c1-11-9-19-10-13(2-3-14(19)18-11)15(20)17-8-12-4-6-16-7-5-12/h2-3,9-10,12,16H,4-8H2,1H3,(H,17,20)
• InChIKey: WAQYMIUKYBLULG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(piperidin-4-ylmethyl)imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: 2-methyl-N-(piperidin-4-ylmethyl)imidazo[1,2-a]pyridine-6-carboxamide
• 别名: 2-methyl-N-(piperidin-4-ylmethyl)imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.27579
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.8087792
• LogD (pH = 7.4): -2.505099
• Log P: 0.06959489
• 摩尔折射率: 79.4774 cm^3
• 极化性: 29.733025 Å^3
• 极化表面积: 58.43 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: 3
• 质子供体: 2
• Log P: 0.98
• LOG S: -2.02
• 极化表面积: 58.43 Å^2
• 可自由旋转的化学键: 3