2-methyl-N-[4-(pyridin-2-yl)butyl]imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 359818
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: n12c(nc(c2)C)ccc(c1)C(=O)NCCCCc1ncccc1
• Canonical SMILES: Cc1cn2c(n1)ccc(c2)C(=O)NCCCCc1ccccn1
• InChI: InChI=1S/C18H20N4O/c1-14-12-22-13-15(8-9-17(22)21-14)18(23)20-11-5-3-7-16-6-2-4-10-19-16/h2,4,6,8-10,12-13H,3,5,7,11H2,1H3,(H,20,23)
• InChIKey: URXUEYQIKSPJMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.279613
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5339605
• LogD (pH = 7.4): 1.4961493
• Log P: 1.5237511
• 摩尔折射率: 90.4919 cm^3
• 极化性: 33.86996 Å^3
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.09
• LOG S: -1.93
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 6