2-(4-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}-6-methylpyrimidin-2-yl)phenol

• ChemBase编号: 344784
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(nc(cc(n1)C)NCCn1nc(cc1C)C)c1c(O)cccc1
• Canonical SMILES: Cc1cc(NCCn2nc(cc2C)C)nc(n1)c1ccccc1O
• InChI: InChI=1S/C18H21N5O/c1-12-11-17(19-8-9-23-14(3)10-13(2)22-23)21-18(20-12)15-6-4-5-7-16(15)24/h4-7,10-11,24H,8-9H2,1-3H3,(H,19,20,21)
• InChIKey: WEKGUEBFHKYURD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}-6-methylpyrimidin-2-yl)phenol
• IUPAC传统名: 2-(4-{[2-(3,5-dimethylpyrazol-1-yl)ethyl]amino}-6-methylpyrimidin-2-yl)phenol
• 别名: 2-(4-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}-6-methylpyrimidin-2-yl)phenol

理论计算性质

JChem

• Acid pKa: 7.357692
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.63138
• LogD (pH = 7.4): 2.6263762
• Log P: 2.8095007
• 摩尔折射率: 117.9467 cm^3
• 极化性: 35.848167 Å^3
• 极化表面积: 75.86 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: 2
• Log P: 3.29
• LOG S: -2.56
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 5