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

• ChemBase编号: 766210
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: c1(cc(ncn1)N(C)C)N(Cc1cc(c(cc1)OC)O)C
• Canonical SMILES: COc1ccc(cc1O)CN(c1ncnc(c1)N(C)C)C
• InChI: InChI=1S/C15H20N4O2/c1-18(2)14-8-15(17-10-16-14)19(3)9-11-5-6-13(21-4)12(20)7-11/h5-8,10,20H,9H2,1-4H3
• InChIKey: ANVFIEOBCOZZDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.8509445
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3572197
• LogD (pH = 7.4): 2.5836184
• Log P: 2.7179747
• 摩尔折射率: 85.2632 cm^3
• 极化性: 30.893953 Å^3
• 极化表面积: 61.72 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: 4
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.4
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 5