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

• ChemBase编号: 513179
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1(nc(cc(n1)C)NCc1n(cnn1)CCOC)c1c(O)cccc1
• Canonical SMILES: COCCn1cnnc1CNc1cc(C)nc(n1)c1ccccc1O
• InChI: InChI=1S/C17H20N6O2/c1-12-9-15(18-10-16-22-19-11-23(16)7-8-25-2)21-17(20-12)13-5-3-4-6-14(13)24/h3-6,9,11,24H,7-8,10H2,1-2H3,(H,18,20,21)
• InChIKey: INLKGCRQCSBCCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 108.2639 cm^3
• 极化性: 35.836277 Å^3
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 7.352508
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.90855616
• LogD (pH = 7.4): 0.87550974
• Log P: 1.0724407

Provided by Chembridge

• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 2
• Log P: 1.3
• LOG S: -1.92