2-[4-({imidazo[1,2-a]pyrimidin-2-ylmethyl}amino)-6-methylpyrimidin-2-yl]phenol

• ChemBase编号: 493109
• 分子式: C18H16N6O
• 平均质量: 332.35924
• 单一同位素质量: 332.13855916
• SMILES: c12nc(cn1cccn2)CNc1nc(c2c(O)cccc2)nc(c1)C
• Canonical SMILES: Cc1cc(NCc2cn3c(n2)nccc3)nc(n1)c1ccccc1O
• InChI: InChI=1S/C18H16N6O/c1-12-9-16(23-17(21-12)14-5-2-3-6-15(14)25)20-10-13-11-24-8-4-7-19-18(24)22-13/h2-9,11,25H,10H2,1H3,(H,20,21,23)
• InChIKey: IYXPQVAANGACOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({imidazo[1,2-a]pyrimidin-2-ylmethyl}amino)-6-methylpyrimidin-2-yl]phenol
• IUPAC传统名: 2-[4-({imidazo[1,2-a]pyrimidin-2-ylmethyl}amino)-6-methylpyrimidin-2-yl]phenol
• 别名: 2-{4-[(imidazo[1,2-a]pyrimidin-2-ylmethyl)amino]-6-methylpyrimidin-2-yl}phenol

理论计算性质

JChem

• Acid pKa: 7.353718
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1197724
• LogD (pH = 7.4): 2.0950928
• Log P: 2.2882452
• 摩尔折射率: 108.0351 cm^3
• 极化性: 35.830208 Å^3
• 极化表面积: 88.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.14
• LOG S: -1.59
• 极化表面积: 88.23 Å^2
• 可自由旋转的化学键: 4