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

• ChemBase编号: 504978
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: c1(n2c(nc(c1)C(C)C)ccn2)NC(c1nc(no1)C)CC
• Canonical SMILES: CCC(c1onc(n1)C)Nc1cc(nc2n1ncc2)C(C)C
• InChI: InChI=1S/C15H20N6O/c1-5-11(15-17-10(4)20-22-15)18-14-8-12(9(2)3)19-13-6-7-16-21(13)14/h6-9,11,18H,5H2,1-4H3
• InChIKey: SJIFTEOFKGNYNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-isopropyl-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-isopropyl-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]pyrazolo[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): 2.9050076
• LogD (pH = 7.4): 2.9050524
• Log P: 2.9050531
• 摩尔折射率: 95.2116 cm^3
• 极化性: 30.9865 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: 2.14
• LOG S: -3.22
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 5