(2R,6S)-4-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-2,6-dimethylmorpholine

• ChemBase编号: 587719
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1C[C@@H](O[C@@H](C1)C)C)CC
• Canonical SMILES: CCc1cc(N2C[C@H](C)O[C@@H](C2)C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C16H24N4O/c1-6-14-7-15(19-8-10(2)21-11(3)9-19)20-16(17-14)12(4)13(5)18-20/h7,10-11H,6,8-9H2,1-5H3/t10-,11+
• InChIKey: ARWOIFMNIVJFFB-PHIMTYICSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-2,6-dimethylmorpholine
• 别名: 7-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]-5-ethyl-2,3-dimethylpyrazolo[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): 2.941341
• LogD (pH = 7.4): 2.9416506
• Log P: 2.9416547
• 摩尔折射率: 94.2187 cm^3
• 极化性: 31.661512 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: 2.85
• LOG S: -3.74
• 极化表面积: 42.66 Å^2
• 可自由旋转的化学键: 2