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

• ChemBase编号: 506681
• 分子式: C17H24N6S
• 平均质量: 344.47766
• 单一同位素质量: 344.1783158
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCCSCc1c(nc[nH]1)C)CC
• Canonical SMILES: CCc1cc(NCCSCc2[nH]cnc2C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C17H24N6S/c1-5-14-8-16(23-17(21-14)11(2)12(3)22-23)18-6-7-24-9-15-13(4)19-10-20-15/h8,10,18H,5-7,9H2,1-4H3,(H,19,20)
• InChIKey: MWERDPNFILNTOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.155436
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1027
• LogD (pH = 7.4): 1.8324025
• Log P: 1.8817974
• 摩尔折射率: 111.4373 cm^3
• 极化性: 37.41038 Å^3
• 极化表面积: 70.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.99
• LOG S: -4.26
• 极化表面积: 70.9 Å^2
• 可自由旋转的化学键: 7