N-[(dimethyl-1,2-oxazol-4-yl)methyl]-5-ethyl-N-methylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 861314
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: n12c(cc(nc1ccn2)CC)N(Cc1c(onc1C)C)C
• Canonical SMILES: CCc1nc2ccnn2c(c1)N(Cc1c(C)noc1C)C
• InChI: InChI=1S/C15H19N5O/c1-5-12-8-15(20-14(17-12)6-7-16-20)19(4)9-13-10(2)18-21-11(13)3/h6-8H,5,9H2,1-4H3
• InChIKey: BXCWVSVGIQGVJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-5-ethyl-N-methylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-5-ethyl-N-methylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[(3,5-dimethylisoxazol-4-yl)methyl]-5-ethyl-N-methylpyrazolo[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): 2.1020744
• LogD (pH = 7.4): 2.1021624
• Log P: 2.1021636
• 摩尔折射率: 92.4697 cm^3
• 极化性: 29.923603 Å^3
• 极化表面积: 59.46 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: 0
• Log P: 2.59
• LOG S: -3.49
• 极化表面积: 59.46 Å^2
• 可自由旋转的化学键: 4