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

• ChemBase编号: 659785
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: n12c(nc(cc1NCc1nc(on1)C1CCCC1)C(C)C)ccn2
• Canonical SMILES: CC(c1cc(NCc2noc(n2)C2CCCC2)n2c(n1)ccn2)C
• InChI: InChI=1S/C17H22N6O/c1-11(2)13-9-16(23-15(20-13)7-8-19-23)18-10-14-21-17(24-22-14)12-5-3-4-6-12/h7-9,11-12,18H,3-6,10H2,1-2H3
• InChIKey: KEIWMWVHBASOHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4429781
• LogD (pH = 7.4): 3.4430232
• Log P: 3.443024
• 摩尔折射率: 102.7949 cm^3
• 极化性: 33.936813 Å^3
• 极化表面积: 81.14 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: 1
• Log P: 2.76
• LOG S: -3.94
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 5