5-ethyl-2-methyl-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)pyrimidin-4-amine

• ChemBase编号: 738682
• 分子式: C16H19N5
• 平均质量: 281.35556
• 单一同位素质量: 281.16404563
• SMILES: c12n(c(cn1)CNc1nc(ncc1CC)C)cccc2C
• Canonical SMILES: CCc1cnc(nc1NCc1cnc2n1cccc2C)C
• InChI: InChI=1S/C16H19N5/c1-4-13-8-17-12(3)20-15(13)18-9-14-10-19-16-11(2)6-5-7-21(14)16/h5-8,10H,4,9H2,1-3H3,(H,17,18,20)
• InChIKey: GWXLDKIZVZVQOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-methyl-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)pyrimidin-4-amine
• IUPAC传统名: 5-ethyl-2-methyl-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)pyrimidin-4-amine
• 别名: 5-ethyl-2-methyl-N-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.593435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2084266
• LogD (pH = 7.4): 2.6591437
• Log P: 2.7273211
• 摩尔折射率: 86.9059 cm^3
• 极化性: 31.19789 Å^3
• 极化表面积: 55.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -3.85
• 极化表面积: 55.11 Å^2
• 可自由旋转的化学键: 4