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

• ChemBase编号: 653594
• 分子式: C16H19N5
• 平均质量: 281.35556
• 单一同位素质量: 281.16404563
• SMILES: n1c2n(cc1CNc1nc(nc(c1)C(C)C)C)cccc2
• Canonical SMILES: Cc1nc(NCc2nc3n(c2)cccc3)cc(n1)C(C)C
• InChI: InChI=1S/C16H19N5/c1-11(2)14-8-15(19-12(3)18-14)17-9-13-10-21-7-5-4-6-16(21)20-13/h4-8,10-11H,9H2,1-3H3,(H,17,18,19)
• InChIKey: BKGJFHAIJLFKCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{imidazo[1,2-a]pyridin-2-ylmethyl}-2-methyl-6-(propan-2-yl)pyrimidin-4-amine
• IUPAC传统名: N-{imidazo[1,2-a]pyridin-2-ylmethyl}-6-isopropyl-2-methylpyrimidin-4-amine
• 别名: N-(imidazo[1,2-a]pyridin-2-ylmethyl)-6-isopropyl-2-methylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.067745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2050662
• LogD (pH = 7.4): 2.8773708
• Log P: 2.9773104
• 摩尔折射率: 85.6157 cm^3
• 极化性: 31.274183 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: 2.94
• LOG S: -3.76
• 极化表面积: 55.11 Å^2
• 可自由旋转的化学键: 4