2-(4-{[2-(5-amino-1H-1,2,4-triazol-3-yl)ethyl]amino}-6-methylpyrimidin-2-yl)phenol

• ChemBase编号: 569324
• 分子式: C15H17N7O
• 平均质量: 311.34178
• 单一同位素质量: 311.1494582
• SMILES: c1(nc(cc(n1)C)NCCc1nc([nH]n1)N)c1c(O)cccc1
• Canonical SMILES: Cc1cc(NCCc2n[nH]c(n2)N)nc(n1)c1ccccc1O
• InChI: InChI=1S/C15H17N7O/c1-9-8-13(17-7-6-12-20-15(16)22-21-12)19-14(18-9)10-4-2-3-5-11(10)23/h2-5,8,23H,6-7H2,1H3,(H,17,18,19)(H3,16,20,21,22)
• InChIKey: XMKDEZXXODNRRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.359127
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 2.0480638
• LogD (pH = 7.4): 2.0934753
• Log P: 2.259604
• 摩尔折射率: 101.071 cm^3
• 极化性: 32.58847 Å^3
• 极化表面积: 125.63 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: 4
• Log P: 1.21
• LOG S: -2.4
• 极化表面积: 125.63 Å^2
• 可自由旋转的化学键: 5