6-methyl-N4-[(2,4,5-trifluorophenyl)methyl]pyrimidine-2,4-diamine

• ChemBase编号: 469086
• 分子式: C12H11F3N4
• 平均质量: 268.2377496
• 单一同位素质量: 268.09358103
• SMILES: n1c(nc(cc1NCc1c(cc(c(c1)F)F)F)C)N
• Canonical SMILES: Cc1cc(NCc2cc(F)c(cc2F)F)nc(n1)N
• InChI: InChI=1S/C12H11F3N4/c1-6-2-11(19-12(16)18-6)17-5-7-3-9(14)10(15)4-8(7)13/h2-4H,5H2,1H3,(H3,16,17,18,19)
• InChIKey: MXOQLUXEPQHYOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N4-[(2,4,5-trifluorophenyl)methyl]pyrimidine-2,4-diamine
• IUPAC传统名: 6-methyl-N4-[(2,4,5-trifluorophenyl)methyl]pyrimidine-2,4-diamine
• 别名: 6-methyl-N~4~-(2,4,5-trifluorobenzyl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.040127
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.39386833
• LogD (pH = 7.4): 1.4827378
• Log P: 2.2507803
• 摩尔折射率: 67.7293 cm^3
• 极化性: 23.22437 Å^3
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.82
• LOG S: -2.92
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 3