6-methoxy-N4-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}pyrimidine-2,4-diamine

• ChemBase编号: 657263
• 分子式: C14H15N7O
• 平均质量: 297.3152
• 单一同位素质量: 297.13380814
• SMILES: n1c(nc(cc1NCc1c(n2ncnc2)cccc1)OC)N
• Canonical SMILES: COc1cc(NCc2ccccc2n2cncn2)nc(n1)N
• InChI: InChI=1S/C14H15N7O/c1-22-13-6-12(19-14(15)20-13)17-7-10-4-2-3-5-11(10)21-9-16-8-18-21/h2-6,8-9H,7H2,1H3,(H3,15,17,19,20)
• InChIKey: RVJPPWMYNIEYQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N4-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}pyrimidine-2,4-diamine
• IUPAC传统名: 6-methoxy-N4-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}pyrimidine-2,4-diamine
• 别名: 6-methoxy-N~4~-[2-(1H-1,2,4-triazol-1-yl)benzyl]-2,4-pyrimidinediamine

理论计算性质

JChem

• Acid pKa: 16.37003
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.13080725
• LogD (pH = 7.4): 1.3805876
• Log P: 1.5273894
• 摩尔折射率: 86.8011 cm^3
• 极化性: 30.971872 Å^3
• 极化表面积: 103.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.45
• LOG S: -3.46
• 极化表面积: 103.77 Å^2
• 可自由旋转的化学键: 5