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

• ChemBase编号: 826175
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: c12n(ncc1CN(Cc1cc(no1)c1ccncc1)C)c(cc(n2)C)C
• Canonical SMILES: CN(Cc1cnn2c1nc(C)cc2C)Cc1onc(c1)c1ccncc1
• InChI: InChI=1S/C19H20N6O/c1-13-8-14(2)25-19(22-13)16(10-21-25)11-24(3)12-17-9-18(23-26-17)15-4-6-20-7-5-15/h4-10H,11-12H2,1-3H3
• InChIKey: QMACPPNYOUCFIV-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-oxazol-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-oxazol-5-yl]methyl}amine
• 别名: 1-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-N-methyl-N-[(3-pyridin-4-ylisoxazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.13104704
• LogD (pH = 7.4): 1.5703179
• Log P: 1.7497238
• 摩尔折射率: 110.5969 cm^3
• 极化性: 38.591652 Å^3
• 极化表面积: 72.35 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: 6
• 质子供体: 0
• Log P: 0.94
• LOG S: -1.53
• 极化表面积: 72.35 Å^2
• 可自由旋转的化学键: 5