5-methyl-4-(1-methyl-1H-pyrazol-4-yl)-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)pyrimidin-2-amine

• ChemBase编号: 710620
• 分子式: C18H19N7
• 平均质量: 333.39036
• 单一同位素质量: 333.17019364
• SMILES: c1(c2nc(ncc2C)NCc2nc3n(c2)cc(cc3)C)cn(nc1)C
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)CNc1ncc(c(n1)c1cnn(c1)C)C
• InChI: InChI=1S/C18H19N7/c1-12-4-5-16-22-15(11-25(16)9-12)8-20-18-19-6-13(2)17(23-18)14-7-21-24(3)10-14/h4-7,9-11H,8H2,1-3H3,(H,19,20,23)
• InChIKey: HEPXDJYFRMEJRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-(1-methyl-1H-pyrazol-4-yl)-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)pyrimidin-2-amine
• IUPAC传统名: 5-methyl-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4-(1-methylpyrazol-4-yl)pyrimidin-2-amine
• 别名: 5-methyl-N-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.344316
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5419064
• LogD (pH = 7.4): 2.2540524
• Log P: 2.2813268
• 摩尔折射率: 110.5809 cm^3
• 极化性: 37.123383 Å^3
• 极化表面积: 72.93 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: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.45
• 极化表面积: 72.93 Å^2
• 可自由旋转的化学键: 4