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

• ChemBase编号: 730068
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: n12c(c(c(n2)C)C)nc(cc1N(CCc1nc(on1)C(C)C)C)CC
• Canonical SMILES: CCc1cc(N(CCc2noc(n2)C(C)C)C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C18H26N6O/c1-7-14-10-16(24-17(19-14)12(4)13(5)21-24)23(6)9-8-15-20-18(11(2)3)25-22-15/h10-11H,7-9H2,1-6H3
• InChIKey: DZZYRXCNKBIWKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N,2,3-trimethyl-N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N,2,3-trimethylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N,2,3-trimethylpyrazolo[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): 4.073106
• LogD (pH = 7.4): 4.073421
• Log P: 4.073425
• 摩尔折射率: 109.3875 cm^3
• 极化性: 36.260506 Å^3
• 极化表面积: 72.35 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: 5
• 质子供体: 0
• Log P: 3.27
• LOG S: -4.49
• 极化表面积: 72.35 Å^2
• 可自由旋转的化学键: 6