8-methyl-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 755175
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: n1c(cn2c1c(ccc2)C)C(=O)NCCNc1ncccc1C
• Canonical SMILES: O=C(c1cn2c(n1)c(C)ccc2)NCCNc1ncccc1C
• InChI: InChI=1S/C17H19N5O/c1-12-5-3-7-18-15(12)19-8-9-20-17(23)14-11-22-10-4-6-13(2)16(22)21-14/h3-7,10-11H,8-9H2,1-2H3,(H,18,19)(H,20,23)
• InChIKey: JHJUHIOQQIIZRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 8-methyl-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 8-methyl-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.647132
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6368293
• LogD (pH = 7.4): 1.7272686
• Log P: 1.897843
• 摩尔折射率: 92.0613 cm^3
• 极化性: 33.17766 Å^3
• 极化表面积: 71.32 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: 3
• 质子供体: 2
• Log P: 2.18
• LOG S: -3.32
• 极化表面积: 71.32 Å^2
• 可自由旋转的化学键: 5