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

• ChemBase编号: 669063
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: n1c(nc(nc1c1ccc(cc1)OC)N)Nc1ccc(cc1)C
• Canonical SMILES: COc1ccc(cc1)c1nc(N)nc(n1)Nc1ccc(cc1)C
• InChI: InChI=1S/C17H17N5O/c1-11-3-7-13(8-4-11)19-17-21-15(20-16(18)22-17)12-5-9-14(23-2)10-6-12/h3-10H,1-2H3,(H3,18,19,20,21,22)
• InChIKey: CJMVEOYSZGAPCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.239849
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.107899
• LogD (pH = 7.4): 4.2269053
• Log P: 4.2286606
• 摩尔折射率: 102.5157 cm^3
• 极化性: 34.071095 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: 4.4
• LOG S: -5.2
• 极化表面积: 85.95 Å^2
• 可自由旋转的化学键: 4