1-(1,2-oxazole-3-carbonyl)-4-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1,4-diazepan-6-ol

• ChemBase编号: 395531
• 分子式: C16H18N6O3
• 平均质量: 342.35252
• 单一同位素质量: 342.14403847
• SMILES: c12c(cnn1cccn2)CN1CC(CN(C(=O)c2nocc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)c1nocc1)Cc1cnn2c1nccc2
• InChI: InChI=1S/C16H18N6O3/c23-13-10-20(9-12-8-18-22-4-1-3-17-15(12)22)5-6-21(11-13)16(24)14-2-7-25-19-14/h1-4,7-8,13,23H,5-6,9-11H2
• InChIKey: MFXRIOSZKHLQTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,2-oxazole-3-carbonyl)-4-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1,4-diazepan-6-ol
• IUPAC传统名: 1-(1,2-oxazole-3-carbonyl)-4-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1,4-diazepan-6-ol
• 别名: 1-(isoxazol-3-ylcarbonyl)-4-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.495955
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2968202
• LogD (pH = 7.4): -0.3976472
• Log P: -0.35738146
• 摩尔折射率: 100.3406 cm^3
• 极化性: 33.371872 Å^3
• 极化表面积: 100.0 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: 7
• 质子供体: 1
• Log P: -2.75
• LOG S: -0.66
• 极化表面积: 100.0 Å^2
• 可自由旋转的化学键: 3