2-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-1-(4-fluorophenyl)ethan-1-ol

• ChemBase编号: 749953
• 分子式: C18H21FN4O
• 平均质量: 328.3839432
• 单一同位素质量: 328.16993953
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCC(c1ccc(cc1)F)O)CC
• Canonical SMILES: CCc1cc(NCC(c2ccc(cc2)F)O)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C18H21FN4O/c1-4-15-9-17(23-18(21-15)11(2)12(3)22-23)20-10-16(24)13-5-7-14(19)8-6-13/h5-9,16,20,24H,4,10H2,1-3H3
• InChIKey: YBESUFIZAXQMNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-1-(4-fluorophenyl)ethan-1-ol
• IUPAC传统名: 2-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-1-(4-fluorophenyl)ethanol
• 别名: 2-[(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-1-(4-fluorophenyl)ethanol

理论计算性质

JChem

• Acid pKa: 14.064688
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.928259
• LogD (pH = 7.4): 2.9285753
• Log P: 2.9285793
• 摩尔折射率: 102.8633 cm^3
• 极化性: 34.20967 Å^3
• 极化表面积: 62.45 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: 3.6
• LOG S: -4.67
• 极化表面积: 62.45 Å^2
• 可自由旋转的化学键: 5