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

• ChemBase编号: 720562
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: n1c(nc(cc1NCCO)c1cc(N(C)C)ccc1)N
• Canonical SMILES: OCCNc1nc(N)nc(c1)c1cccc(c1)N(C)C
• InChI: InChI=1S/C14H19N5O/c1-19(2)11-5-3-4-10(8-11)12-9-13(16-6-7-20)18-14(15)17-12/h3-5,8-9,20H,6-7H2,1-2H3,(H3,15,16,17,18)
• InChIKey: PRDXYLZVWQKASP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.557515
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.030025445
• LogD (pH = 7.4): 1.2909551
• Log P: 1.4178487
• 摩尔折射率: 83.3611 cm^3
• 极化性: 30.886713 Å^3
• 极化表面积: 87.3 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: 3
• 质子供体: 3
• Log P: 1.9
• LOG S: -2.82
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 5