1,1-dioxo-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide

• ChemBase编号: 572366
• 分子式: C16H15N5O3S
• 平均质量: 357.387
• 单一同位素质量: 357.08956037
• SMILES: S1(=O)(=O)NC(C(=O)NCc2c3n(nc2)cccn3)Cc2c1cccc2
• Canonical SMILES: O=C(C1Cc2ccccc2S(=O)(=O)N1)NCc1cnn2c1nccc2
• InChI: InChI=1S/C16H15N5O3S/c22-16(18-9-12-10-19-21-7-3-6-17-15(12)21)13-8-11-4-1-2-5-14(11)25(23,24)20-13/h1-7,10,13,20H,8-9H2,(H,18,22)
• InChIKey: SJBIAKDTYGPHRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,1-dioxo-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-3,4-dihydro-2H-1λ^6,2-benzothiazine-3-carboxamide
• IUPAC传统名: 1,1-dioxo-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-3,4-dihydro-2H-1λ^6,2-benzothiazine-3-carboxamide
• 别名: N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-3,4-dihydro-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 10.030794
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.35368413
• LogD (pH = 7.4): 0.35281473
• Log P: 0.35371414
• 摩尔折射率: 101.2992 cm^3
• 极化性: 35.16322 Å^3
• 极化表面积: 105.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.39
• LOG S: -2.78
• 极化表面积: 105.46 Å^2
• 可自由旋转的化学键: 3