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

• ChemBase编号: 465672
• 分子式: C14H15FN6
• 平均质量: 286.3075032
• 单一同位素质量: 286.13422273
• SMILES: n1c(N(Cc2nc3c([nH]2)cc(cc3)F)C)nccc1NC
• Canonical SMILES: CNc1ccnc(n1)N(Cc1nc2c([nH]1)cc(cc2)F)C
• InChI: InChI=1S/C14H15FN6/c1-16-12-5-6-17-14(20-12)21(2)8-13-18-10-4-3-9(15)7-11(10)19-13/h3-7H,8H2,1-2H3,(H,18,19)(H,16,17,20)
• InChIKey: IIJQOTAAHYUOCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -3.69
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2
• Log P: 2.82

JChem

• 摩尔折射率: 80.6707 cm^3
• 极化性: 29.903477 Å^3
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.069101
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.78215
• LogD (pH = 7.4): 1.9811581
• Log P: 2.1304007