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

• ChemBase编号: 722840
• 分子式: C18H19FN6
• 平均质量: 338.3820632
• 单一同位素质量: 338.16552286
• SMILES: n1c(c(cnc1NCCc1nc(c2ccccc2)ccn1)F)N(C)C
• Canonical SMILES: CN(c1nc(NCCc2nccc(n2)c2ccccc2)ncc1F)C
• InChI: InChI=1S/C18H19FN6/c1-25(2)17-14(19)12-22-18(24-17)21-11-9-16-20-10-8-15(23-16)13-6-4-3-5-7-13/h3-8,10,12H,9,11H2,1-2H3,(H,21,22,24)
• InChIKey: DTIVCHVTBHWTIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.054476
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.4667222
• LogD (pH = 7.4): 3.6564758
• Log P: 3.659588
• 摩尔折射率: 98.0718 cm^3
• 极化性: 36.508053 Å^3
• 极化表面积: 66.83 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: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.99
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 6