4-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 498502
• 分子式: C16H23N5O3S
• 平均质量: 365.45052
• 单一同位素质量: 365.15216062
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1CCS(=O)(=O)CC1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1CCS(=O)(=O)CC1)CC
• InChI: InChI=1S/C16H23N5O3S/c1-3-19(4-2)11-13-9-17-15-14(10-18-21(15)12-13)16(22)20-5-7-25(23,24)8-6-20/h9-10,12H,3-8,11H2,1-2H3
• InChIKey: BETYBOJEJCXKAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}-1λ^6-thiomorpholine-1,1-dione
• 别名: ({3-[(1,1-dioxidothiomorpholin-4-yl)carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)diethylamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.55827
• LogD (pH = 7.4): -1.7978427
• Log P: -0.73366547
• 摩尔折射率: 106.2871 cm^3
• 极化性: 36.837738 Å^3
• 极化表面积: 87.88 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: 6
• 质子供体: 0
• Log P: -2.79
• LOG S: -0.79
• 极化表面积: 87.88 Å^2
• 可自由旋转的化学键: 5