N4-[(2-chloro-4-fluorophenyl)methyl]-6-methylpyrimidine-2,4-diamine

• ChemBase编号: 710227
• 分子式: C12H12ClFN4
• 平均质量: 266.7018832
• 单一同位素质量: 266.0734523
• SMILES: n1c(nc(cc1NCc1c(cc(cc1)F)Cl)C)N
• Canonical SMILES: Fc1ccc(c(c1)Cl)CNc1cc(C)nc(n1)N
• InChI: InChI=1S/C12H12ClFN4/c1-7-4-11(18-12(15)17-7)16-6-8-2-3-9(14)5-10(8)13/h2-5H,6H2,1H3,(H3,15,16,17,18)
• InChIKey: DXSINRRGTSPNDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(2-chloro-4-fluorophenyl)methyl]-6-methylpyrimidine-2,4-diamine
• IUPAC传统名: N4-[(2-chloro-4-fluorophenyl)methyl]-6-methylpyrimidine-2,4-diamine
• 别名: N~4~-(2-chloro-4-fluorobenzyl)-6-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.040657
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.712424
• LogD (pH = 7.4): 1.8009886
• Log P: 2.569421
• 摩尔折射率: 72.1013 cm^3
• 极化性: 25.606426 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: 2.86
• LOG S: -3.12
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 3