(3S)-1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-3-fluoropyrrolidine

• ChemBase编号: 703936
• 分子式: C14H19FN4
• 平均质量: 262.3258632
• 单一同位素质量: 262.15937485
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1C[C@H](CC1)F)CC
• Canonical SMILES: CCc1cc(N2CC[C@@H](C2)F)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C14H19FN4/c1-4-12-7-13(18-6-5-11(15)8-18)19-14(16-12)9(2)10(3)17-19/h7,11H,4-6,8H2,1-3H3/t11-/m0/s1
• InChIKey: UAWWHLHREQXLQB-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-3-fluoropyrrolidine
• IUPAC传统名: (3S)-1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-3-fluoropyrrolidine
• 别名: 5-ethyl-7-[(3S)-3-fluoro-1-pyrrolidinyl]-2,3-dimethylpyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4758823
• LogD (pH = 7.4): 2.4761927
• Log P: 2.4761968
• 摩尔折射率: 83.4734 cm^3
• 极化性: 26.995321 Å^3
• 极化表面积: 33.43 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: 2
• 质子供体: 0
• Log P: 2.45
• LOG S: -3.21
• 极化表面积: 33.43 Å^2
• 可自由旋转的化学键: 2