5-fluoro-N2,N4,N4-trimethyl-N2-(1,2-oxazol-3-ylmethyl)pyrimidine-2,4-diamine

• ChemBase编号: 788610
• 分子式: C11H14FN5O
• 平均质量: 251.2601632
• 单一同位素质量: 251.11823831
• SMILES: n1c(ncc(c1N(C)C)F)N(Cc1nocc1)C
• Canonical SMILES: CN(c1ncc(c(n1)N(C)C)F)Cc1nocc1
• InChI: InChI=1S/C11H14FN5O/c1-16(2)10-9(12)6-13-11(14-10)17(3)7-8-4-5-18-15-8/h4-6H,7H2,1-3H3
• InChIKey: XMZZOKRKBLLLBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N2,N4,N4-trimethyl-N2-(1,2-oxazol-3-ylmethyl)pyrimidine-2,4-diamine
• IUPAC传统名: 5-fluoro-N2,N4,N4-trimethyl-N2-(1,2-oxazol-3-ylmethyl)pyrimidine-2,4-diamine
• 别名: 5-fluoro-N~2~-(isoxazol-3-ylmethyl)-N~2~,N~4~,N~4~-trimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7228112
• LogD (pH = 7.4): 1.8503418
• Log P: 1.852259
• 摩尔折射率: 67.5878 cm^3
• 极化性: 23.541954 Å^3
• 极化表面积: 58.29 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: 0
• Log P: 2.41
• LOG S: -1.87
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4