N2-[1-(cyclohex-1-en-1-yl)ethyl]-5-fluoro-N4,N4-dimethylpyrimidine-2,4-diamine

• ChemBase编号: 542149
• 分子式: C14H21FN4
• 平均质量: 264.3417432
• 单一同位素质量: 264.17502491
• SMILES: n1c(c(cnc1NC(C1=CCCCC1)C)F)N(C)C
• Canonical SMILES: CC(C1=CCCCC1)Nc1ncc(c(n1)N(C)C)F
• InChI: InChI=1S/C14H21FN4/c1-10(11-7-5-4-6-8-11)17-14-16-9-12(15)13(18-14)19(2)3/h7,9-10H,4-6,8H2,1-3H3,(H,16,17,18)
• InChIKey: BSGBBVHGVKOKBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-[1-(cyclohex-1-en-1-yl)ethyl]-5-fluoro-N4,N4-dimethylpyrimidine-2,4-diamine
• IUPAC传统名: N2-[1-(cyclohex-1-en-1-yl)ethyl]-5-fluoro-N4,N4-dimethylpyrimidine-2,4-diamine
• 别名: N~2~-(1-cyclohex-1-en-1-ylethyl)-5-fluoro-N~4~,N~4~-dimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.833022
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0781705
• LogD (pH = 7.4): 3.2470503
• Log P: 3.2497354
• 摩尔折射率: 78.7574 cm^3
• 极化性: 27.928047 Å^3
• 极化表面积: 41.05 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: 2
• 质子供体: 1
• Log P: 3.51
• LOG S: -4.46
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4