2-{[6-({[2-(dimethylamino)pyridin-3-yl]methyl}amino)pyrimidin-4-yl]amino}ethan-1-ol

• ChemBase编号: 543314
• 分子式: C14H20N6O
• 平均质量: 288.3482
• 单一同位素质量: 288.16985929
• SMILES: c1(c(CNc2ncnc(c2)NCCO)cccn1)N(C)C
• Canonical SMILES: OCCNc1ncnc(c1)NCc1cccnc1N(C)C
• InChI: InChI=1S/C14H20N6O/c1-20(2)14-11(4-3-5-16-14)9-17-13-8-12(15-6-7-21)18-10-19-13/h3-5,8,10,21H,6-7,9H2,1-2H3,(H2,15,17,18,19)
• InChIKey: DDNFYRKJBWKGAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[6-({[2-(dimethylamino)pyridin-3-yl]methyl}amino)pyrimidin-4-yl]amino}ethan-1-ol
• IUPAC传统名: 2-{[6-({[2-(dimethylamino)pyridin-3-yl]methyl}amino)pyrimidin-4-yl]amino}ethanol
• 别名: 2-{[6-({[2-(dimethylamino)pyridin-3-yl]methyl}amino)pyrimidin-4-yl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 15.585445
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.5358489
• LogD (pH = 7.4): 0.48347506
• Log P: 0.7034068
• 摩尔折射率: 87.227 cm^3
• 极化性: 30.481373 Å^3
• 极化表面积: 86.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.92
• LOG S: -2.94
• 极化表面积: 86.2 Å^2
• 可自由旋转的化学键: 7