N4-[(2,4-difluorophenyl)methyl]-5-methylpyrimidine-2,4-diamine

• ChemBase编号: 543262
• 分子式: C12H12F2N4
• 平均质量: 250.2472864
• 单一同位素质量: 250.10300284
• SMILES: n1c(c(cnc1N)C)NCc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)CNc1nc(N)ncc1C
• InChI: InChI=1S/C12H12F2N4/c1-7-5-17-12(15)18-11(7)16-6-8-2-3-9(13)4-10(8)14/h2-5H,6H2,1H3,(H3,15,16,17,18)
• InChIKey: SYXSJHYMLXORHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(2,4-difluorophenyl)methyl]-5-methylpyrimidine-2,4-diamine
• IUPAC传统名: N4-[(2,4-difluorophenyl)methyl]-5-methylpyrimidine-2,4-diamine
• 别名: N~4~-(2,4-difluorobenzyl)-5-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.637808
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2204218
• LogD (pH = 7.4): 2.2966821
• Log P: 2.4901295
• 摩尔折射率: 67.9626 cm^3
• 极化性: 23.425049 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: 2.79
• LOG S: -2.62
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 3