N2-[2-(cyclohexylsulfanyl)ethyl]-5-fluoro-N4,N4-dimethylpyrimidine-2,4-diamine

• ChemBase编号: 363504
• 分子式: C14H23FN4S
• 平均质量: 298.4226232
• 单一同位素质量: 298.16274598
• SMILES: n1c(c(cnc1NCCSC1CCCCC1)F)N(C)C
• Canonical SMILES: CN(c1nc(NCCSC2CCCCC2)ncc1F)C
• InChI: InChI=1S/C14H23FN4S/c1-19(2)13-12(15)10-17-14(18-13)16-8-9-20-11-6-4-3-5-7-11/h10-11H,3-9H2,1-2H3,(H,16,17,18)
• InChIKey: JWULXTVCSRPZQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-[2-(cyclohexylsulfanyl)ethyl]-5-fluoro-N4,N4-dimethylpyrimidine-2,4-diamine
• IUPAC传统名: N2-[2-(cyclohexylsulfanyl)ethyl]-5-fluoro-N4,N4-dimethylpyrimidine-2,4-diamine
• 别名: N~2~-[2-(cyclohexylthio)ethyl]-5-fluoro-N~4~,N~4~-dimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 15.9428
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.23804
• LogD (pH = 7.4): 3.4274876
• Log P: 3.4305866
• 摩尔折射率: 86.0591 cm^3
• 极化性: 31.241007 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.61
• LOG S: -4.5
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 6