N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-propylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 458590
• 分子式: C14H18N6O
• 平均质量: 286.33232
• 单一同位素质量: 286.15420923
• SMILES: n12c(cc(nc1ccn2)CCC)N(Cc1nc(on1)C)C
• Canonical SMILES: CCCc1cc(N(Cc2noc(n2)C)C)n2c(n1)ccn2
• InChI: InChI=1S/C14H18N6O/c1-4-5-11-8-14(20-13(17-11)6-7-15-20)19(3)9-12-16-10(2)21-18-12/h6-8H,4-5,9H2,1-3H3
• InChIKey: OVPIAQYSYGVDNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-propylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-propylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-propylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4166715
• LogD (pH = 7.4): 2.4167168
• Log P: 2.4167175
• 摩尔折射率: 90.455 cm^3
• 极化性: 29.15386 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: 5
• 质子供体: 0
• Log P: 1.7
• LOG S: -2.74
• 极化表面积: 72.35 Å^2
• 可自由旋转的化学键: 5