2-(4-{[2-hydroxy-2-(pyridin-2-yl)ethyl]amino}-6-methylpyrimidin-2-yl)phenol

• ChemBase编号: 682790
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: c1(nc(cc(n1)C)NCC(c1ncccc1)O)c1c(O)cccc1
• Canonical SMILES: Cc1cc(NCC(c2ccccn2)O)nc(n1)c1ccccc1O
• InChI: InChI=1S/C18H18N4O2/c1-12-10-17(20-11-16(24)14-7-4-5-9-19-14)22-18(21-12)13-6-2-3-8-15(13)23/h2-10,16,23-24H,11H2,1H3,(H,20,21,22)
• InChIKey: GCFPDJUXFGXUBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-hydroxy-2-(pyridin-2-yl)ethyl]amino}-6-methylpyrimidin-2-yl)phenol
• IUPAC传统名: 2-(4-{[2-hydroxy-2-(pyridin-2-yl)ethyl]amino}-6-methylpyrimidin-2-yl)phenol
• 别名: 2-{4-[(2-hydroxy-2-pyridin-2-ylethyl)amino]-6-methylpyrimidin-2-yl}phenol

理论计算性质

JChem

• Acid pKa: 7.357105
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.2331953
• LogD (pH = 7.4): 2.2656512
• Log P: 2.4379582
• 摩尔折射率: 103.1842 cm^3
• 极化性: 35.312366 Å^3
• 极化表面积: 91.16 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: 3
• Log P: 1.89
• LOG S: 0.36
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 5