6-(2-methoxyphenyl)-N2-(4-methylphenyl)-1,3,5-triazine-2,4-diamine

• ChemBase编号: 732248
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: c1(nc(nc(n1)N)Nc1ccc(cc1)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc(Nc2ccc(cc2)C)nc(n1)N
• InChI: InChI=1S/C17H17N5O/c1-11-7-9-12(10-8-11)19-17-21-15(20-16(18)22-17)13-5-3-4-6-14(13)23-2/h3-10H,1-2H3,(H3,18,19,20,21,22)
• InChIKey: ALZSYISVBMCWSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-methoxyphenyl)-N2-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
• IUPAC传统名: 6-(2-methoxyphenyl)-N2-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
• 别名: 6-(2-methoxyphenyl)-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 13.18447
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.20822
• LogD (pH = 7.4): 4.2283964
• Log P: 4.2286606
• 摩尔折射率: 102.5157 cm^3
• 极化性: 34.07865 Å^3
• 极化表面积: 85.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.84
• LOG S: -4.72
• 极化表面积: 85.95 Å^2
• 可自由旋转的化学键: 4