5-ethyl-2,3-dimethyl-N-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 543424
• 分子式: C18H20N8
• 平均质量: 348.405
• 单一同位素质量: 348.18109268
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCc1nc(n[nH]1)c1ccncc1)CC
• Canonical SMILES: CCc1cc(NCc2[nH]nc(n2)c2ccncc2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C18H20N8/c1-4-14-9-16(26-18(21-14)11(2)12(3)25-26)20-10-15-22-17(24-23-15)13-5-7-19-8-6-13/h5-9,20H,4,10H2,1-3H3,(H,22,23,24)
• InChIKey: GGJUJPHQJKCFNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.766773
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.5009623
• LogD (pH = 7.4): 2.354659
• Log P: 2.504727
• 摩尔折射率: 122.1271 cm^3
• 极化性: 37.389122 Å^3
• 极化表面积: 96.68 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: 2
• Log P: 2.52
• LOG S: -3.89
• 极化表面积: 96.68 Å^2
• 可自由旋转的化学键: 5