(2R,6S)-4-[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2,6-dimethylmorpholine

• ChemBase编号: 670392
• 分子式: C18H19FN4O
• 平均质量: 326.3680632
• 单一同位素质量: 326.15428947
• SMILES: c1(n2c(nc(c1)c1ccc(cc1)F)ccn2)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)c1cc(nc2n1ncc2)c1ccc(cc1)F
• InChI: InChI=1S/C18H19FN4O/c1-12-10-22(11-13(2)24-12)18-9-16(14-3-5-15(19)6-4-14)21-17-7-8-20-23(17)18/h3-9,12-13H,10-11H2,1-2H3/t12-,13+
• InChIKey: RMAOSUGRSJTWHG-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2,6-dimethylmorpholine
• 别名: 7-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6406965
• LogD (pH = 7.4): 3.6407342
• Log P: 3.6407347
• 摩尔折射率: 100.3482 cm^3
• 极化性: 35.131134 Å^3
• 极化表面积: 42.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.69
• LOG S: -3.88
• 极化表面积: 42.66 Å^2
• 可自由旋转的化学键: 2