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

• ChemBase编号: 359422
• 分子式: C19H22N8
• 平均质量: 362.43158
• 单一同位素质量: 362.19674274
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCCc1nc(n[nH]1)c1cnccc1)CC
• Canonical SMILES: CCc1cc(NCCc2[nH]nc(n2)c2cccnc2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C19H22N8/c1-4-15-10-17(27-19(22-15)12(2)13(3)26-27)21-9-7-16-23-18(25-24-16)14-6-5-8-20-11-14/h5-6,8,10-11,21H,4,7,9H2,1-3H3,(H,23,24,25)
• InChIKey: HNWPAMKBYZFIJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.497519
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.6882331
• LogD (pH = 7.4): 2.6920571
• Log P: 2.6955073
• 摩尔折射率: 126.8265 cm^3
• 极化性: 39.153423 Å^3
• 极化表面积: 96.68 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: 2
• Log P: 3.0
• LOG S: -4.41
• 极化表面积: 96.68 Å^2
• 可自由旋转的化学键: 6