5-fluoro-N4,N4-dimethyl-N2-[(1-propyl-1H-imidazol-2-yl)methyl]pyrimidine-2,4-diamine

• ChemBase编号: 629745
• 分子式: C13H19FN6
• 平均质量: 278.3285632
• 单一同位素质量: 278.16552286
• SMILES: n1c(c(cnc1NCc1n(ccn1)CCC)F)N(C)C
• Canonical SMILES: CCCn1ccnc1CNc1ncc(c(n1)N(C)C)F
• InChI: InChI=1S/C13H19FN6/c1-4-6-20-7-5-15-11(20)9-17-13-16-8-10(14)12(18-13)19(2)3/h5,7-8H,4,6,9H2,1-3H3,(H,16,17,18)
• InChIKey: YJBDRZQUQATSDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N4,N4-dimethyl-N2-[(1-propyl-1H-imidazol-2-yl)methyl]pyrimidine-2,4-diamine
• IUPAC传统名: 5-fluoro-N4,N4-dimethyl-N2-[(1-propylimidazol-2-yl)methyl]pyrimidine-2,4-diamine
• 别名: 5-fluoro-N~4~,N~4~-dimethyl-N~2~-[(1-propyl-1H-imidazol-2-yl)methyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 13.851649
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1228706
• LogD (pH = 7.4): 1.8092191
• Log P: 1.8286788
• 摩尔折射率: 78.8843 cm^3
• 极化性: 27.901894 Å^3
• 极化表面积: 58.87 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: 3
• 质子供体: 1
• Log P: 1.54
• LOG S: -2.77
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6