3,6-dimethyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1-benzofuran-2-carboxamide

• ChemBase编号: 558533
• 分子式: C18H16N4O2
• 平均质量: 320.34524
• 单一同位素质量: 320.12732577
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)NCc1c2n(nc1)cccn2
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)NCc1cnn2c1nccc2
• InChI: InChI=1S/C18H16N4O2/c1-11-4-5-14-12(2)16(24-15(14)8-11)18(23)20-9-13-10-21-22-7-3-6-19-17(13)22/h3-8,10H,9H2,1-2H3,(H,20,23)
• InChIKey: TWHCHRRKPDCQLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,6-dimethyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1-benzofuran-2-carboxamide
• IUPAC传统名: 3,6-dimethyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1-benzofuran-2-carboxamide
• 别名: 3,6-dimethyl-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.863239
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5577106
• LogD (pH = 7.4): 2.5577292
• Log P: 2.5577295
• 摩尔折射率: 101.1623 cm^3
• 极化性: 34.56158 Å^3
• 极化表面积: 72.43 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: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -5.05
• 极化表面积: 72.43 Å^2
• 可自由旋转的化学键: 3