({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)(methyl){[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase编号: 626946
• 分子式: C18H19N7O
• 平均质量: 349.38976
• 单一同位素质量: 349.16510826
• SMILES: c12n(ncc1CN(Cc1nc(no1)c1ccncc1)C)c(cc(n2)C)C
• Canonical SMILES: CN(Cc1cnn2c1nc(C)cc2C)Cc1onc(n1)c1ccncc1
• InChI: InChI=1S/C18H19N7O/c1-12-8-13(2)25-18(21-12)15(9-20-25)10-24(3)11-16-22-17(23-26-16)14-4-6-19-7-5-14/h4-9H,10-11H2,1-3H3
• InChIKey: PAICNVJEBBLMEK-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){[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: ({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)(methyl){[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: 1-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-N-methyl-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0759084
• LogD (pH = 7.4): 1.8406765
• Log P: 1.8682063
• 摩尔折射率: 119.8674 cm^3
• 极化性: 37.051537 Å^3
• 极化表面积: 85.24 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: 7
• 质子供体: 0
• Log P: 1.62
• LOG S: -2.12
• 极化表面积: 85.24 Å^2
• 可自由旋转的化学键: 5