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

• ChemBase编号: 566356
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: c12n(ncc1CN(C(c1nocc1)C)C)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)CN(C(c1ccon1)C)C
• InChI: InChI=1S/C15H19N5O/c1-10-7-11(2)20-15(17-10)13(8-16-20)9-19(4)12(3)14-5-6-21-18-14/h5-8,12H,9H2,1-4H3
• InChIKey: ARXKKAWEOLVSDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.80242366
• LogD (pH = 7.4): 1.6314477
• Log P: 1.6645555
• 摩尔折射率: 92.0838 cm^3
• 极化性: 30.382727 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: 5
• 质子供体: 0
• Log P: 1.07
• LOG S: -1.19
• 极化表面积: 59.46 Å^2
• 可自由旋转的化学键: 4