N2-[(dimethyl-1,2-oxazol-4-yl)methyl]-5-fluoro-N4,N4-dimethylpyrimidine-2,4-diamine

• ChemBase编号: 696561
• 分子式: C12H16FN5O
• 平均质量: 265.2867432
• 单一同位素质量: 265.13388838
• SMILES: n1c(c(cnc1NCc1c(onc1C)C)F)N(C)C
• Canonical SMILES: CN(c1nc(ncc1F)NCc1c(C)noc1C)C
• InChI: InChI=1S/C12H16FN5O/c1-7-9(8(2)19-17-7)5-14-12-15-6-10(13)11(16-12)18(3)4/h6H,5H2,1-4H3,(H,14,15,16)
• InChIKey: XOCYUMDHYGKKLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-[(dimethyl-1,2-oxazol-4-yl)methyl]-5-fluoro-N4,N4-dimethylpyrimidine-2,4-diamine
• IUPAC传统名: N2-[(dimethyl-1,2-oxazol-4-yl)methyl]-5-fluoro-N4,N4-dimethylpyrimidine-2,4-diamine
• 别名: N~2~-[(3,5-dimethylisoxazol-4-yl)methyl]-5-fluoro-N~4~,N~4~-dimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.909757
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2873832
• LogD (pH = 7.4): 1.4636225
• Log P: 1.466453
• 摩尔折射率: 73.6164 cm^3
• 极化性: 25.215935 Å^3
• 极化表面积: 67.08 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: 1
• Log P: 1.25
• LOG S: -2.44
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 4