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

• ChemBase编号: 485708
• 分子式: C14H13N5S
• 平均质量: 283.35152
• 单一同位素质量: 283.08916644
• SMILES: n1c(nc(nc1c1sccc1)N)Nc1ccc(cc1)C
• Canonical SMILES: Nc1nc(Nc2ccc(cc2)C)nc(n1)c1cccs1
• InChI: InChI=1S/C14H13N5S/c1-9-4-6-10(7-5-9)16-14-18-12(17-13(15)19-14)11-3-2-8-20-11/h2-8H,1H3,(H3,15,16,17,18,19)
• InChIKey: BIMNJROWKOOSGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.130855
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.055117
• LogD (pH = 7.4): 4.064257
• Log P: 4.0643754
• 摩尔折射率: 92.9424 cm^3
• 极化性: 30.228685 Å^3
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.25
• LOG S: -4.9
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 3