5-fluoro-N4,N4-dimethyl-N2-[2-methyl-1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]pyrimidine-2,4-diamine

• ChemBase编号: 418171
• 分子式: C18H23FN6
• 平均质量: 342.4138232
• 单一同位素质量: 342.19682299
• SMILES: c1(nc2c([nH]1)ccc(c2)C)C(Nc1nc(c(cn1)F)N(C)C)C(C)C
• Canonical SMILES: CC(C(c1nc2c([nH]1)ccc(c2)C)Nc1ncc(c(n1)N(C)C)F)C
• InChI: InChI=1S/C18H23FN6/c1-10(2)15(16-21-13-7-6-11(3)8-14(13)22-16)23-18-20-9-12(19)17(24-18)25(4)5/h6-10,15H,1-5H3,(H,21,22)(H,20,23,24)
• InChIKey: BLOYSPCKSFDFEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.652269
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7010202
• LogD (pH = 7.4): 4.093474
• Log P: 4.1000814
• 摩尔折射率: 99.2014 cm^3
• 极化性: 37.18542 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: 3.76
• LOG S: -4.54
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 5