7-N,8-N-bis(4-methylphenyl)-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-7,8-diamine

• ChemBase编号: 179941
• 分子式: C25H22N6
• 平均质量: 406.48238
• 单一同位素质量: 406.19059473
• SMILES: Cc1ccc(cc1)Nc1c(Nc2ccc(C)cc2)ncn2c1nc(c1ccccc1)n2
• Canonical SMILES: Cc1ccc(cc1)Nc1c(ncn2c1nc(n2)c1ccccc1)Nc1ccc(cc1)C
• InChI: InChI=1S/C25H22N6/c1-17-8-12-20(13-9-17)27-22-24(28-21-14-10-18(2)11-15-21)26-16-31-25(22)29-23(30-31)19-6-4-3-5-7-19/h3-16,27-28H,1-2H3
• InChIKey: GCIQEWDJYZPZIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-N,8-N-bis(4-methylphenyl)-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-7,8-diamine
• IUPAC传统名: 7-N,8-N-bis(4-methylphenyl)-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-7,8-diamine

登记号

• PubChem SID: 164235851
• PubChem CID: 71753072

理论计算性质

• Acid pKa: 15.056105
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 6.652227
• LogD (pH = 7.4): 6.6522803
• Log P: 6.652281
• 摩尔折射率: 145.7271 cm^3
• 极化性: 46.80228 Å^3
• 极化表面积: 67.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false