5-({[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl](methyl)amino}methyl)-2-methoxyphenol

• ChemBase编号: 845417
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(nc(c2c(nc(cc2)C)C)ccn1)N(Cc1cc(c(cc1)OC)O)C
• Canonical SMILES: COc1ccc(cc1O)CN(c1nccc(n1)c1ccc(nc1C)C)C
• InChI: InChI=1S/C20H22N4O2/c1-13-5-7-16(14(2)22-13)17-9-10-21-20(23-17)24(3)12-15-6-8-19(26-4)18(25)11-15/h5-11,25H,12H2,1-4H3
• InChIKey: NXYLHXDTLOHHJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl](methyl)amino}methyl)-2-methoxyphenol
• IUPAC传统名: 5-({[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl](methyl)amino}methyl)-2-methoxyphenol
• 别名: 5-{[[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl](methyl)amino]methyl}-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.850258
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.689671
• LogD (pH = 7.4): 3.1650262
• Log P: 3.1779454
• 摩尔折射率: 101.9439 cm^3
• 极化性: 39.66396 Å^3
• 极化表面积: 71.37 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: 1
• Log P: 3.35
• LOG S: -4.62
• 极化表面积: 71.37 Å^2
• 可自由旋转的化学键: 5