N-(2-{imidazo[1,2-a]pyridin-3-yl}ethyl)-6-methyl-2-(pyridin-3-yl)pyrimidin-4-amine

• ChemBase编号: 847329
• 分子式: C19H18N6
• 平均质量: 330.38642
• 单一同位素质量: 330.15929461
• SMILES: n12c(ncc1CCNc1nc(nc(c1)C)c1cnccc1)cccc2
• Canonical SMILES: Cc1cc(NCCc2cnc3n2cccc3)nc(n1)c1cccnc1
• InChI: InChI=1S/C19H18N6/c1-14-11-17(24-19(23-14)15-5-4-8-20-12-15)21-9-7-16-13-22-18-6-2-3-10-25(16)18/h2-6,8,10-13H,7,9H2,1H3,(H,21,23,24)
• InChIKey: XGSBBKFMBKJRQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{imidazo[1,2-a]pyridin-3-yl}ethyl)-6-methyl-2-(pyridin-3-yl)pyrimidin-4-amine
• IUPAC传统名: N-(2-{imidazo[1,2-a]pyridin-3-yl}ethyl)-6-methyl-2-(pyridin-3-yl)pyrimidin-4-amine
• 别名: N-(2-imidazo[1,2-a]pyridin-3-ylethyl)-6-methyl-2-pyridin-3-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.65848833
• LogD (pH = 7.4): 2.0688112
• Log P: 2.1908238
• 摩尔折射率: 110.3092 cm^3
• 极化性: 36.979088 Å^3
• 极化表面积: 68.0 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: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.88
• 极化表面积: 68.0 Å^2
• 可自由旋转的化学键: 5