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

• ChemBase编号: 495134
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: n12c(c(c(n2)C)C)nc(cc1NC(c1nc(no1)C)CC)C
• Canonical SMILES: CCC(c1onc(n1)C)Nc1cc(C)nc2n1nc(c2C)C
• InChI: InChI=1S/C15H20N6O/c1-6-12(15-17-11(5)20-22-15)18-13-7-8(2)16-14-9(3)10(4)19-21(13)14/h7,12,18H,6H2,1-5H3
• InChIKey: NIADMXXKHMLLQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,5-trimethyl-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 2,3,5-trimethyl-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 2,3,5-trimethyl-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): 2.4196327
• LogD (pH = 7.4): 2.4199524
• Log P: 2.4199564
• 摩尔折射率: 95.6429 cm^3
• 极化性: 30.83183 Å^3
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.25
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 4