5-ethyl-N-[2-(6-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 478778
• 分子式: C19H21FN6
• 平均质量: 352.4086432
• 单一同位素质量: 352.18117292
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCCc1nc2c([nH]1)cc(cc2)F)CC
• Canonical SMILES: CCc1cc(NCCc2[nH]c3c(n2)ccc(c3)F)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C19H21FN6/c1-4-14-10-18(26-19(22-14)11(2)12(3)25-26)21-8-7-17-23-15-6-5-13(20)9-16(15)24-17/h5-6,9-10,21H,4,7-8H2,1-3H3,(H,23,24)
• InChIKey: FVMDZDWTLOJVBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-[2-(6-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-N-[2-(5-fluoro-3H-1,3-benzodiazol-2-yl)ethyl]-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 12.032465
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.483553
• LogD (pH = 7.4): 3.1324582
• Log P: 3.1553516
• 摩尔折射率: 109.8377 cm^3
• 极化性: 37.81216 Å^3
• 极化表面积: 70.9 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: 2
• Log P: 4.09
• LOG S: -6.37
• 极化表面积: 70.9 Å^2
• 可自由旋转的化学键: 5