N-ethyl-2-[4-({3-methanesulfonylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)morpholin-3-yl]acetamide

• ChemBase编号: 702237
• 分子式: C16H23N5O4S
• 平均质量: 381.44992
• 单一同位素质量: 381.14707524
• SMILES: c12c(S(=O)(=O)C)cnn1cc(cn2)CN1C(CC(=O)NCC)COCC1
• Canonical SMILES: CCNC(=O)CC1COCCN1Cc1cnc2n(c1)ncc2S(=O)(=O)C
• InChI: InChI=1S/C16H23N5O4S/c1-3-17-15(22)6-13-11-25-5-4-20(13)9-12-7-18-16-14(26(2,23)24)8-19-21(16)10-12/h7-8,10,13H,3-6,9,11H2,1-2H3,(H,17,22)
• InChIKey: GAGXOZZMCXWPHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-[4-({3-methanesulfonylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)morpholin-3-yl]acetamide
• IUPAC传统名: N-ethyl-2-[4-({3-methanesulfonylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)morpholin-3-yl]acetamide
• 别名: N-ethyl-2-(4-{[3-(methylsulfonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl}-3-morpholinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.086266
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.2998375
• LogD (pH = 7.4): -1.23639
• Log P: -1.235518
• 摩尔折射率: 107.3161 cm^3
• 极化性: 37.752674 Å^3
• 极化表面积: 105.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -2.83
• LOG S: -0.87
• 极化表面积: 105.9 Å^2
• 可自由旋转的化学键: 6