2-[4-methyl-6-({[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}amino)pyrimidin-2-yl]phenol

• ChemBase编号: 701279
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(nc(cc(n1)C)NCc1n(cnc1)CC(C)C)c1c(O)cccc1
• Canonical SMILES: CC(Cn1cncc1CNc1cc(C)nc(n1)c1ccccc1O)C
• InChI: InChI=1S/C19H23N5O/c1-13(2)11-24-12-20-9-15(24)10-21-18-8-14(3)22-19(23-18)16-6-4-5-7-17(16)25/h4-9,12-13,25H,10-11H2,1-3H3,(H,21,22,23)
• InChIKey: OWZKHQGWYZXTLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-methyl-6-({[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}amino)pyrimidin-2-yl]phenol
• IUPAC传统名: 2-[4-methyl-6-({[3-(2-methylpropyl)imidazol-4-yl]methyl}amino)pyrimidin-2-yl]phenol
• 别名: 2-(4-{[(1-isobutyl-1H-imidazol-5-yl)methyl]amino}-6-methylpyrimidin-2-yl)phenol

理论计算性质

JChem

• Acid pKa: 7.4030466
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4650939
• LogD (pH = 7.4): 2.9727833
• Log P: 3.0831704
• 摩尔折射率: 111.2989 cm^3
• 极化性: 37.85384 Å^3
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.94
• LOG S: -2.72
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 6