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

• ChemBase编号: 857802
• 分子式: C15H14F3N5
• 平均质量: 321.3003696
• 单一同位素质量: 321.12013013
• SMILES: c1(n2c(nc1C)cccc2)CN(c1nc(C(F)(F)F)ncc1)C
• Canonical SMILES: CN(c1ccnc(n1)C(F)(F)F)Cc1c(C)nc2n1cccc2
• InChI: InChI=1S/C15H14F3N5/c1-10-11(23-8-4-3-5-13(23)20-10)9-22(2)12-6-7-19-14(21-12)15(16,17)18/h3-8H,9H2,1-2H3
• InChIKey: RKRPHALXDLJWHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5339224
• LogD (pH = 7.4): 3.1964924
• Log P: 3.2186964
• 摩尔折射率: 82.059 cm^3
• 极化性: 28.801472 Å^3
• 极化表面积: 46.32 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: 0
• Log P: 2.31
• LOG S: -3.94
• 极化表面积: 46.32 Å^2
• 可自由旋转的化学键: 4