2-(propan-2-yl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1,3-benzoxazole-5-carboxamide

• ChemBase编号: 372241
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: c12n(ncc1CNC(=O)c1cc3nc(oc3cc1)C(C)C)cccn2
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)C(C)C)NCc1cnn2c1nccc2
• InChI: InChI=1S/C18H17N5O2/c1-11(2)18-22-14-8-12(4-5-15(14)25-18)17(24)20-9-13-10-21-23-7-3-6-19-16(13)23/h3-8,10-11H,9H2,1-2H3,(H,20,24)
• InChIKey: SLYLVEKGFAMTLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(propan-2-yl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: 2-isopropyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1,3-benzoxazole-5-carboxamide
• 别名: 2-isopropyl-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,3-benzoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.266984
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1649487
• LogD (pH = 7.4): 2.1649683
• Log P: 2.1649685
• 摩尔折射率: 102.6685 cm^3
• 极化性: 35.598347 Å^3
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.52
• LOG S: -4.05
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 4