5-ethyl-6-methyl-N4-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}pyrimidine-2,4-diamine

• ChemBase编号: 722769
• 分子式: C14H17F3N6
• 平均质量: 326.3201896
• 单一同位素质量: 326.14667923
• SMILES: n1c(c(c(nc1N)C)CC)NCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: CCc1c(NCc2nc(C)cc(n2)C(F)(F)F)nc(nc1C)N
• InChI: InChI=1S/C14H17F3N6/c1-4-9-8(3)21-13(18)23-12(9)19-6-11-20-7(2)5-10(22-11)14(15,16)17/h5H,4,6H2,1-3H3,(H3,18,19,21,23)
• InChIKey: BRXOTTVJJWXLSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-6-methyl-N4-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}pyrimidine-2,4-diamine
• IUPAC传统名: 5-ethyl-6-methyl-N4-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}pyrimidine-2,4-diamine
• 别名: 5-ethyl-6-methyl-N~4~-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.330084
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1211779
• LogD (pH = 7.4): 2.3485382
• Log P: 2.881591
• 摩尔折射率: 83.0905 cm^3
• 极化性: 28.79169 Å^3
• 极化表面积: 89.61 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: 4
• 质子供体: 2
• Log P: 2.97
• LOG S: -3.25
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 5