5-ethyl-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 603482
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: n12c(nc(cc1NCc1noc(c1)CC(C)C)CC)ccn2
• Canonical SMILES: CCc1cc(NCc2noc(c2)CC(C)C)n2c(n1)ccn2
• InChI: InChI=1S/C16H21N5O/c1-4-12-9-16(21-15(19-12)5-6-18-21)17-10-13-8-14(22-20-13)7-11(2)3/h5-6,8-9,11,17H,4,7,10H2,1-3H3
• InChIKey: RKRUNVHURZIESN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-N-[(5-isobutylisoxazol-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6710613
• LogD (pH = 7.4): 2.671109
• Log P: 2.6711097
• 摩尔折射率: 96.7948 cm^3
• 极化性: 31.83918 Å^3
• 极化表面积: 68.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.93
• LOG S: -3.89
• 极化表面积: 68.25 Å^2
• 可自由旋转的化学键: 6