2-(4-{[(4-methoxypyridin-2-yl)methyl]amino}-6-methylpyrimidin-2-yl)phenol

• ChemBase编号: 565966
• 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)NCc1nccc(c1)OC)c1c(O)cccc1
• Canonical SMILES: COc1ccnc(c1)CNc1cc(C)nc(n1)c1ccccc1O
• InChI: InChI=1S/C18H18N4O2/c1-12-9-17(20-11-13-10-14(24-2)7-8-19-13)22-18(21-12)15-5-3-4-6-16(15)23/h3-10,23H,11H2,1-2H3,(H,20,21,22)
• InChIKey: OIHBMCKRKSYCBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(4-methoxypyridin-2-yl)methyl]amino}-6-methylpyrimidin-2-yl)phenol
• IUPAC传统名: 2-(4-{[(4-methoxypyridin-2-yl)methyl]amino}-6-methylpyrimidin-2-yl)phenol
• 别名: 2-(4-{[(4-methoxypyridin-2-yl)methyl]amino}-6-methylpyrimidin-2-yl)phenol

理论计算性质

JChem

• Acid pKa: 7.355219
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.5274172
• LogD (pH = 7.4): 2.5874355
• Log P: 2.751953
• 摩尔折射率: 103.6098 cm^3
• 极化性: 35.368645 Å^3
• 极化表面积: 80.16 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: 2
• Log P: 2.74
• LOG S: -1.65
• 极化表面积: 80.16 Å^2
• 可自由旋转的化学键: 5