2-(4-{[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]amino}-6-methylpyrimidin-2-yl)phenol

• ChemBase编号: 518587
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c1(nc(NC(c2ncnn2CC)C)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: CCn1ncnc1C(Nc1cc(C)nc(n1)c1ccccc1O)C
• InChI: InChI=1S/C17H20N6O/c1-4-23-17(18-10-19-23)12(3)21-15-9-11(2)20-16(22-15)13-7-5-6-8-14(13)24/h5-10,12,24H,4H2,1-3H3,(H,20,21,22)
• InChIKey: NQEKAJXRACXMOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.3504148
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.5617085
• LogD (pH = 7.4): 2.5184488
• Log P: 2.7205997
• 摩尔折射率: 116.4727 cm^3
• 极化性: 35.12338 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: 2.17
• LOG S: -1.5
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 5