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

• ChemBase编号: 740629
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: n12c(c(nc1ccc(c2)C)C)C(=O)NCCNc1cnccc1
• Canonical SMILES: Cc1ccc2n(c1)c(C(=O)NCCNc1cccnc1)c(n2)C
• InChI: InChI=1S/C17H19N5O/c1-12-5-6-15-21-13(2)16(22(15)11-12)17(23)20-9-8-19-14-4-3-7-18-10-14/h3-7,10-11,19H,8-9H2,1-2H3,(H,20,23)
• InChIKey: YISYIIQEIBPVIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.999138
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.054179672
• LogD (pH = 7.4): 0.44826853
• Log P: 0.45548505
• 摩尔折射率: 91.5476 cm^3
• 极化性: 33.17598 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: 0.74
• LOG S: -2.09
• 极化表面积: 71.32 Å^2
• 可自由旋转的化学键: 5