6,6-dimethyl-4-N-(4-methylphenyl)-1,6-dihydro-1,3,5-triazine-2,4-diamine

• ChemBase编号: 232624
• 分子式: C12H17N5
• 平均质量: 231.29688
• 单一同位素质量: 231.14839557
• SMILES: C1(=NC(NC(=N1)N)(C)C)Nc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)NC1=NC(NC(=N1)N)(C)C
• InChI: InChI=1S/C12H17N5/c1-8-4-6-9(7-5-8)14-11-15-10(13)16-12(2,3)17-11/h4-7H,1-3H3,(H4,13,14,15,16,17)
• InChIKey: YPGKBEFAUYJKSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,6-dimethyl-4-N-(4-methylphenyl)-1,6-dihydro-1,3,5-triazine-2,4-diamine
• IUPAC传统名: 6,6-dimethyl-2-N-(4-methylphenyl)-5H-1,3,5-triazine-2,4-diamine
• 别名: 6,6-dimethyl-N~4~-(4-methylphenyl)-1,6-dihydro-1,3,5-triazine-2,4-diamine

登记号

• MDL号: MFCD02323008
• PubChem SID: 164288534
• PubChem CID: 752509

理论计算性质

• Acid pKa: 19.730404
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.30876952
• LogD (pH = 7.4): 0.44044182
• Log P: 1.7172049
• 摩尔折射率: 69.6158 cm^3
• 极化性: 25.430094 Å^3
• 极化表面积: 74.8 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.859

产品相关信息

• 纯度: 95%