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

• ChemBase编号: 527199
• 分子式: C13H13N7
• 平均质量: 267.28922
• 单一同位素质量: 267.12324345
• SMILES: n1c(nc(nc1Nc1ccc(cc1)C)N)c1c[nH]nc1
• Canonical SMILES: Nc1nc(Nc2ccc(cc2)C)nc(n1)c1cn[nH]c1
• InChI: InChI=1S/C13H13N7/c1-8-2-4-10(5-3-8)17-13-19-11(18-12(14)20-13)9-6-15-16-7-9/h2-7H,1H3,(H,15,16)(H3,14,17,18,19,20)
• InChIKey: UIKOLLHFYGMGPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.024522
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.711985
• LogD (pH = 7.4): 2.7306075
• Log P: 2.7318847
• 摩尔折射率: 89.7399 cm^3
• 极化性: 28.377089 Å^3
• 极化表面积: 105.4 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: 4
• 质子供体: 3
• Log P: 2.67
• LOG S: -3.43
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 3