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

• ChemBase编号: 420655
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NC(c1cnccc1)CCCC
• Canonical SMILES: CCCCC(c1cccnc1)NC(=O)c1cn2c(n1)ccc(c2)C
• InChI: InChI=1S/C19H22N4O/c1-3-4-7-16(15-6-5-10-20-11-15)22-19(24)17-13-23-12-14(2)8-9-18(23)21-17/h5-6,8-13,16H,3-4,7H2,1-2H3,(H,22,24)
• InChIKey: MJAAKPSHOUYXHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.677119
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9903207
• LogD (pH = 7.4): 3.0671015
• Log P: 3.068173
• 摩尔折射率: 95.1812 cm^3
• 极化性: 35.788193 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: 3.4
• LOG S: -3.15
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 6