5-fluoro-N2-[2-(6-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-N4,N4-dimethylpyrimidine-2,4-diamine

• ChemBase编号: 416748
• 分子式: C15H16F2N6
• 平均质量: 318.3245464
• 单一同位素质量: 318.14045098
• SMILES: n1c(c(cnc1NCCc1nc2c([nH]1)cc(cc2)F)F)N(C)C
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)CCNc1ncc(c(n1)N(C)C)F
• InChI: InChI=1S/C15H16F2N6/c1-23(2)14-10(17)8-19-15(22-14)18-6-5-13-20-11-4-3-9(16)7-12(11)21-13/h3-4,7-8H,5-6H2,1-2H3,(H,20,21)(H,18,19,22)
• InChIKey: ZWNVDJXITMOMDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N2-[2-(6-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-N4,N4-dimethylpyrimidine-2,4-diamine
• IUPAC传统名: 5-fluoro-N2-[2-(5-fluoro-3H-1,3-benzodiazol-2-yl)ethyl]-N4,N4-dimethylpyrimidine-2,4-diamine
• 别名: 5-fluoro-N~2~-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-N~4~,N~4~-dimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 12.031961
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6454824
• LogD (pH = 7.4): 2.4841256
• Log P: 2.5101154
• 摩尔折射率: 85.5865 cm^3
• 极化性: 31.37649 Å^3
• 极化表面积: 69.73 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: 3
• 质子供体: 2
• Log P: 2.48
• LOG S: -3.61
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 5