2-methoxy-5-({methyl[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]amino}methyl)phenol

• ChemBase编号: 374986
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(nc(nc(c1)C1CCNCC1)C)N(Cc1cc(c(cc1)OC)O)C
• Canonical SMILES: COc1ccc(cc1O)CN(c1cc(nc(n1)C)C1CCNCC1)C
• InChI: InChI=1S/C19H26N4O2/c1-13-21-16(15-6-8-20-9-7-15)11-19(22-13)23(2)12-14-4-5-18(25-3)17(24)10-14/h4-5,10-11,15,20,24H,6-9,12H2,1-3H3
• InChIKey: QYLVZTZVTFPYPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-({methyl[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]amino}methyl)phenol
• IUPAC传统名: 2-methoxy-5-({methyl[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]amino}methyl)phenol
• 别名: 2-methoxy-5-{[methyl(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)amino]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.599479
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.58716106
• LogD (pH = 7.4): 0.36898792
• Log P: 2.2109852
• 摩尔折射率: 100.1686 cm^3
• 极化性: 37.76167 Å^3
• 极化表面积: 70.51 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: 1.89
• LOG S: -2.3
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 5