6-methyl-N-{3-[(pyridin-3-yl)amino]propyl}imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 845318
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NCCCNc1cnccc1
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)NCCCNc1cccnc1
• InChI: InChI=1S/C17H19N5O/c1-13-5-6-16-21-15(12-22(16)11-13)17(23)20-9-3-8-19-14-4-2-7-18-10-14/h2,4-7,10-12,19H,3,8-9H2,1H3,(H,20,23)
• InChIKey: DTQSORYVHFPQME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-{3-[(pyridin-3-yl)amino]propyl}imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-methyl-N-[3-(pyridin-3-ylamino)propyl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-methyl-N-[3-(3-pyridinylamino)propyl]imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.677155
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.531647
• LogD (pH = 7.4): 0.84341925
• Log P: 0.8499238
• 摩尔折射率: 91.572 cm^3
• 极化性: 33.252613 Å^3
• 极化表面积: 71.32 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: 2
• Log P: 0.61
• LOG S: -1.98
• 极化表面积: 71.32 Å^2
• 可自由旋转的化学键: 6