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

• ChemBase编号: 772036
• 分子式: C16H15N7O2
• 平均质量: 337.336
• 单一同位素质量: 337.12872276
• SMILES: n12c(nc(cc1NCCOc1nonc1C)c1ccncc1)ccn2
• Canonical SMILES: Cc1nonc1OCCNc1cc(nc2n1ncc2)c1ccncc1
• InChI: InChI=1S/C16H15N7O2/c1-11-16(22-25-21-11)24-9-8-18-15-10-13(12-2-5-17-6-3-12)20-14-4-7-19-23(14)15/h2-7,10,18H,8-9H2,1H3
• InChIKey: PXPRYDMFFYTIBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-5-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-5-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-5-(4-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.9798798
• LogD (pH = 7.4): 0.98904914
• Log P: 0.98916763
• 摩尔折射率: 101.6558 cm^3
• 极化性: 34.431927 Å^3
• 极化表面积: 103.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.76
• 极化表面积: 103.26 Å^2
• 可自由旋转的化学键: 6