2-[(6-{2-[(dimethylamino)methyl]phenyl}pyrimidin-4-yl)amino]ethan-1-ol

• ChemBase编号: 792228
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: c1(cc(ncn1)NCCO)c1c(CN(C)C)cccc1
• Canonical SMILES: OCCNc1ncnc(c1)c1ccccc1CN(C)C
• InChI: InChI=1S/C15H20N4O/c1-19(2)10-12-5-3-4-6-13(12)14-9-15(16-7-8-20)18-11-17-14/h3-6,9,11,20H,7-8,10H2,1-2H3,(H,16,17,18)
• InChIKey: OSNFTAPQWJHKJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6-{2-[(dimethylamino)methyl]phenyl}pyrimidin-4-yl)amino]ethan-1-ol
• IUPAC传统名: 2-[(6-{2-[(dimethylamino)methyl]phenyl}pyrimidin-4-yl)amino]ethanol
• 别名: 2-[(6-{2-[(dimethylamino)methyl]phenyl}pyrimidin-4-yl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.585556
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9296772
• LogD (pH = 7.4): -0.48698127
• Log P: 1.4013416
• 摩尔折射率: 82.8288 cm^3
• 极化性: 31.996725 Å^3
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.44
• LOG S: -1.41
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 6