1-[4-methyl-2-({[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}amino)pyrimidin-5-yl]ethan-1-one

• ChemBase编号: 785702
• 分子式: C14H14F3N5O
• 平均质量: 325.2890696
• 单一同位素质量: 325.11504475
• SMILES: c1(c(nc(nc1)NCc1nc(C(F)(F)F)cc(n1)C)C)C(=O)C
• Canonical SMILES: Cc1nc(CNc2ncc(c(n2)C)C(=O)C)nc(c1)C(F)(F)F
• InChI: InChI=1S/C14H14F3N5O/c1-7-4-11(14(15,16)17)22-12(20-7)6-19-13-18-5-10(9(3)23)8(2)21-13/h4-5H,6H2,1-3H3,(H,18,19,21)
• InChIKey: ICWYUIYXKCNTEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-methyl-2-({[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}amino)pyrimidin-5-yl]ethan-1-one
• IUPAC传统名: 1-[4-methyl-2-({[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}amino)pyrimidin-5-yl]ethanone
• 别名: 1-[4-methyl-2-({[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}amino)pyrimidin-5-yl]ethanone

理论计算性质

JChem

• Acid pKa: 12.771793
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5855585
• LogD (pH = 7.4): 1.587271
• Log P: 1.5872947
• 摩尔折射率: 78.8372 cm^3
• 极化性: 27.852238 Å^3
• 极化表面积: 80.66 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: 5
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.87
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 5