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

• ChemBase编号: 623767
• 分子式: C15H20N6S
• 平均质量: 316.4245
• 单一同位素质量: 316.14701567
• SMILES: n12c(nc(cc1NCCSCc1c(nc[nH]1)C)CC)ccn2
• Canonical SMILES: CCc1cc(NCCSCc2[nH]cnc2C)n2c(n1)ccn2
• InChI: InChI=1S/C15H20N6S/c1-3-12-8-15(21-14(20-12)4-5-19-21)16-6-7-22-9-13-11(2)17-10-18-13/h4-5,8,10,16H,3,6-7,9H2,1-2H3,(H,17,18)
• InChIKey: MBBYXLOWKAZEJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-N-(2-{[(5-methyl-3H-imidazol-4-yl)methyl]sulfanyl}ethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-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): 0.45818204
• LogD (pH = 7.4): 1.1876144
• Log P: 1.2370058
• 摩尔折射率: 101.8046 cm^3
• 极化性: 33.890484 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: 2.07
• LOG S: -3.27
• 极化表面积: 70.9 Å^2
• 可自由旋转的化学键: 7