N-{[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl}-2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 314741
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCc1noc(c1)c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)c1onc(c1)CNc1cc(C)nc2n1nc(c2C)C
• InChI: InChI=1S/C20H21N5O2/c1-12-9-19(25-20(22-12)13(2)14(3)23-25)21-11-16-10-18(27-24-16)15-5-7-17(26-4)8-6-15/h5-10,21H,11H2,1-4H3
• InChIKey: CDZQKGHIEIHMGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl}-2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-{[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl}-2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-{[5-(4-methoxyphenyl)isoxazol-3-yl]methyl}-2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5709229
• LogD (pH = 7.4): 2.571245
• Log P: 2.571249
• 摩尔折射率: 114.4542 cm^3
• 极化性: 39.690796 Å^3
• 极化表面积: 77.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.56
• 极化表面积: 77.48 Å^2
• 可自由旋转的化学键: 5