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

• ChemBase编号: 601931
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: n12c(cc(nc1ccn2)c1ccccc1)N(Cc1onc(c1)CC)C
• Canonical SMILES: CCc1noc(c1)CN(c1cc(nc2n1ncc2)c1ccccc1)C
• InChI: InChI=1S/C19H19N5O/c1-3-15-11-16(25-22-15)13-23(2)19-12-17(14-7-5-4-6-8-14)21-18-9-10-20-24(18)19/h4-12H,3,13H2,1-2H3
• InChIKey: ZUJZMGFTQYNSGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[(3-ethyl-5-isoxazolyl)methyl]-N-methyl-5-phenylpyrazolo[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): 3.7242675
• LogD (pH = 7.4): 3.7243083
• Log P: 3.7243087
• 摩尔折射率: 107.3702 cm^3
• 极化性: 37.334576 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: 3.49
• LOG S: -4.61
• 极化表面积: 59.46 Å^2
• 可自由旋转的化学键: 5