N4-{[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl}-6-methylpyrimidine-2,4-diamine

• ChemBase编号: 367184
• 分子式: C15H14FN5O
• 平均质量: 299.3029632
• 单一同位素质量: 299.11823831
• SMILES: n1c(nc(cc1NCc1cc(no1)c1cc(F)ccc1)C)N
• Canonical SMILES: Fc1cccc(c1)c1noc(c1)CNc1cc(C)nc(n1)N
• InChI: InChI=1S/C15H14FN5O/c1-9-5-14(20-15(17)19-9)18-8-12-7-13(21-22-12)10-3-2-4-11(16)6-10/h2-7H,8H2,1H3,(H3,17,18,19,20)
• InChIKey: LNDCQBSZVCFSSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl}-6-methylpyrimidine-2,4-diamine
• IUPAC传统名: N4-{[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl}-6-methylpyrimidine-2,4-diamine
• 别名: N~4~-{[3-(3-fluorophenyl)isoxazol-5-yl]methyl}-6-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.981956
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4292627
• LogD (pH = 7.4): 1.5292152
• Log P: 2.2829986
• 摩尔折射率: 83.3802 cm^3
• 极化性: 30.614466 Å^3
• 极化表面积: 89.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.14
• LOG S: -2.79
• 极化表面积: 89.86 Å^2
• 可自由旋转的化学键: 4