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

• ChemBase编号: 611883
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: n12c(cc(nc1ccn2)CC)N(Cc1noc(c1)c1ccccc1)C
• Canonical SMILES: CCc1cc(N(Cc2noc(c2)c2ccccc2)C)n2c(n1)ccn2
• InChI: InChI=1S/C19H19N5O/c1-3-15-12-19(24-18(21-15)9-10-20-24)23(2)13-16-11-17(25-22-16)14-7-5-4-6-8-14/h4-12H,3,13H2,1-2H3
• InChIKey: UNXSGOMGYDBTJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4198835
• LogD (pH = 7.4): 3.4199297
• Log P: 3.4199305
• 摩尔折射率: 107.22 cm^3
• 极化性: 37.341713 Å^3
• 极化表面积: 59.46 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: 4
• 质子供体: 0
• Log P: 3.58
• LOG S: -4.69
• 极化表面积: 59.46 Å^2
• 可自由旋转的化学键: 5