5-fluoro-N4,N4-dimethyl-N2-[2-(thiophen-2-yl)ethyl]pyrimidine-2,4-diamine

• ChemBase编号: 409493
• 分子式: C12H15FN4S
• 平均质量: 266.3377032
• 单一同位素质量: 266.10014572
• SMILES: n1c(c(cnc1NCCc1sccc1)F)N(C)C
• Canonical SMILES: CN(c1nc(NCCc2cccs2)ncc1F)C
• InChI: InChI=1S/C12H15FN4S/c1-17(2)11-10(13)8-15-12(16-11)14-6-5-9-4-3-7-18-9/h3-4,7-8H,5-6H2,1-2H3,(H,14,15,16)
• InChIKey: ATKHXTYDTVICRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N4,N4-dimethyl-N2-[2-(thiophen-2-yl)ethyl]pyrimidine-2,4-diamine
• IUPAC传统名: 5-fluoro-N4,N4-dimethyl-N2-[2-(thiophen-2-yl)ethyl]pyrimidine-2,4-diamine
• 别名: 5-fluoro-N~4~,N~4~-dimethyl-N~2~-[2-(2-thienyl)ethyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.170555
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7784095
• LogD (pH = 7.4): 2.969388
• Log P: 2.9725187
• 摩尔折射率: 74.1885 cm^3
• 极化性: 26.069172 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.34
• LOG S: -3.99
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5