2-(4-{[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]amino}-6-methylpyrimidin-2-yl)phenol

• ChemBase编号: 412438
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c1(nc(cc(n1)C)NCCn1nc(nc1C)C)c1c(O)cccc1
• Canonical SMILES: Cc1cc(NCCn2nc(nc2C)C)nc(n1)c1ccccc1O
• InChI: InChI=1S/C17H20N6O/c1-11-10-16(18-8-9-23-13(3)20-12(2)22-23)21-17(19-11)14-6-4-5-7-15(14)24/h4-7,10,24H,8-9H2,1-3H3,(H,18,19,21)
• InChIKey: MHSOHZYEWCVZQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]amino}-6-methylpyrimidin-2-yl)phenol
• IUPAC传统名: 2-(4-{[2-(dimethyl-1,2,4-triazol-1-yl)ethyl]amino}-6-methylpyrimidin-2-yl)phenol
• 别名: 2-(4-{[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)ethyl]amino}-6-methylpyrimidin-2-yl)phenol

理论计算性质

JChem

• Acid pKa: 7.3576627
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.3588321
• LogD (pH = 7.4): 2.351334
• Log P: 2.5352297
• 摩尔折射率: 116.4447 cm^3
• 极化性: 34.96813 Å^3
• 极化表面积: 88.75 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: 1.85
• LOG S: -1.87
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 5