5-{[benzyl(methyl)amino]methyl}-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 474680
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: c12n(ncc1CNC(=O)c1noc(c1)CN(Cc1ccccc1)C)cccn2
• Canonical SMILES: CN(Cc1ccccc1)Cc1onc(c1)C(=O)NCc1cnn2c1nccc2
• InChI: InChI=1S/C20H20N6O2/c1-25(13-15-6-3-2-4-7-15)14-17-10-18(24-28-17)20(27)22-11-16-12-23-26-9-5-8-21-19(16)26/h2-10,12H,11,13-14H2,1H3,(H,22,27)
• InChIKey: MQMYSZNFDGIGTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[benzyl(methyl)amino]methyl}-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[benzyl(methyl)amino]methyl}-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1,2-oxazole-3-carboxamide
• 别名: 5-{[benzyl(methyl)amino]methyl}-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.018572
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.22359423
• LogD (pH = 7.4): 1.6253896
• Log P: 1.7880288
• 摩尔折射率: 116.4641 cm^3
• 极化性: 39.2993 Å^3
• 极化表面积: 88.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.53
• LOG S: -2.4
• 极化表面积: 88.56 Å^2
• 可自由旋转的化学键: 7