4-[1-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-(1,3-thiazol-2-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 484275
• 分子式: C17H13FN6S
• 平均质量: 352.3887232
• 单一同位素质量: 352.09064367
• SMILES: c1(cn(nc1)c1ccc(cc1)F)c1nc(ncc1)NCc1nccs1
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)c1ccnc(n1)NCc1nccs1
• InChI: InChI=1S/C17H13FN6S/c18-13-1-3-14(4-2-13)24-11-12(9-22-24)15-5-6-20-17(23-15)21-10-16-19-7-8-25-16/h1-9,11H,10H2,(H,20,21,23)
• InChIKey: RAZXWJVOKNPTSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.566369
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9171586
• LogD (pH = 7.4): 2.9193003
• Log P: 2.919328
• 摩尔折射率: 95.3524 cm^3
• 极化性: 36.57531 Å^3
• 极化表面积: 68.52 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: 1
• Log P: 2.86
• LOG S: -4.21
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5