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

• ChemBase编号: 612003
• 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)c1ccncc1)C)C
• Canonical SMILES: Cc1cc(NC(c2onc(n2)c2ccncc2)C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C18H19N7O/c1-10-9-15(25-17(20-10)11(2)12(3)23-25)21-13(4)18-22-16(24-26-18)14-5-7-19-8-6-14/h5-9,13,21H,1-4H3
• InChIKey: VTYHIWQMNJWPKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5354483
• LogD (pH = 7.4): 2.536309
• Log P: 2.53632
• 摩尔折射率: 119.7487 cm^3
• 极化性: 36.588055 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.22
• 极化表面积: 94.03 Å^2
• 可自由旋转的化学键: 4