2-{[4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}ethan-1-ol

• ChemBase编号: 410573
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c1(c(n(nc1C)c1ccccc1)C)c1nc(ncc1)NCCO
• Canonical SMILES: OCCNc1nccc(n1)c1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C17H19N5O/c1-12-16(15-8-9-18-17(20-15)19-10-11-23)13(2)22(21-12)14-6-4-3-5-7-14/h3-9,23H,10-11H2,1-2H3,(H,18,19,20)
• InChIKey: PHQVEUDSWBACJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}ethan-1-ol
• IUPAC传统名: 2-{[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]amino}ethanol
• 别名: 2-{[4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-2-pyrimidinyl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 14.605357
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9583722
• LogD (pH = 7.4): 1.9609898
• Log P: 1.9610233
• 摩尔折射率: 92.0215 cm^3
• 极化性: 35.556213 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: 2.03
• LOG S: -3.19
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 5