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

• ChemBase编号: 467368
• 分子式: C18H19N7O
• 平均质量: 349.38976
• 单一同位素质量: 349.16510826
• SMILES: n12c(c(c(n2)C)C)nc(cc1NC(c1nc(no1)c1cnccc1)C)C
• Canonical SMILES: Cc1cc(NC(c2onc(n2)c2cccnc2)C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C18H19N7O/c1-10-8-15(25-17(20-10)11(2)12(3)23-25)21-13(4)18-22-16(24-26-18)14-6-5-7-19-9-14/h5-9,13,21H,1-4H3
• InChIKey: NJKALITWOTVYFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.53632
• 摩尔折射率: 119.7487 cm^3
• 极化性: 36.589573 Å^3
• 极化表面积: 94.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5302222
• LogD (pH = 7.4): 2.5362425

Provided by Chembridge

• Log P: 3.09
• LOG S: -4.39
• 极化表面积: 94.03 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1