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

• ChemBase编号: 346140
• 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)c2ocnc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)c1cnco1)Cc1cnn2c1nccc2
• InChI: InChI=1S/C16H18N6O3/c23-13-9-20(8-12-6-19-22-3-1-2-18-15(12)22)4-5-21(10-13)16(24)14-7-17-11-25-14/h1-3,6-7,11,13,23H,4-5,8-10H2
• InChIKey: IVQHRJGRPLOFLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.495932
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0901914
• LogD (pH = 7.4): -1.2775013
• Log P: -1.2458847
• 摩尔折射率: 99.8575 cm^3
• 极化性: 33.367176 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: -2.71
• LOG S: -0.69
• 极化表面积: 100.0 Å^2
• 可自由旋转的化学键: 3