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

• ChemBase编号: 353356
• 分子式: C18H17N5O
• 平均质量: 319.36048
• 单一同位素质量: 319.14331019
• SMILES: n12c(nc(cc1NCc1noc(c1)C)c1ccccc1)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NCc1noc(c1)C)c1ccccc1
• InChI: InChI=1S/C18H17N5O/c1-12-8-18-20-16(14-6-4-3-5-7-14)10-17(23(18)21-12)19-11-15-9-13(2)24-22-15/h3-10,19H,11H2,1-2H3
• InChIKey: UFGVLOHWTVFUFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 2-methyl-N-[(5-methylisoxazol-3-yl)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: 1
• LogD (pH = 5.5): 2.7492151
• LogD (pH = 7.4): 2.7495353
• Log P: 2.7495394
• 摩尔折射率: 103.2585 cm^3
• 极化性: 35.413044 Å^3
• 极化表面积: 68.25 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: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -3.92
• 极化表面积: 68.25 Å^2
• 可自由旋转的化学键: 4