4-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 587025
• 分子式: C18H15FN6O
• 平均质量: 350.3497032
• 单一同位素质量: 350.12913735
• SMILES: n1(ncc(c1)c1nc(ncc1)NCc1noc(c1)C)c1c(F)cccc1
• Canonical SMILES: Cc1onc(c1)CNc1nccc(n1)c1cnn(c1)c1ccccc1F
• InChI: InChI=1S/C18H15FN6O/c1-12-8-14(24-26-12)10-21-18-20-7-6-16(23-18)13-9-22-25(11-13)17-5-3-2-4-15(17)19/h2-9,11H,10H2,1H3,(H,20,21,23)
• InChIKey: SEBNIYGRROEWIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrimidin-2-amine
• IUPAC传统名: 4-[1-(2-fluorophenyl)pyrazol-4-yl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrimidin-2-amine
• 别名: 4-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]-N-[(5-methylisoxazol-3-yl)methyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.79989
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.830942
• LogD (pH = 7.4): 2.832922
• Log P: 2.8329475
• 摩尔折射率: 96.8865 cm^3
• 极化性: 36.55321 Å^3
• 极化表面积: 81.66 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: 5
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.12
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 5