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

• ChemBase编号: 418081
• 分子式: C14H18N6S
• 平均质量: 302.39792
• 单一同位素质量: 302.13136561
• SMILES: n12c(nc(cc1NCCSc1n(ccn1)C)CC)ccn2
• Canonical SMILES: CCc1cc(NCCSc2nccn2C)n2c(n1)ccn2
• InChI: InChI=1S/C14H18N6S/c1-3-11-10-13(20-12(18-11)4-5-17-20)15-7-9-21-14-16-6-8-19(14)2/h4-6,8,10,15H,3,7,9H2,1-2H3
• InChIKey: NYAUVOOWWJPFEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8289654
• LogD (pH = 7.4): 2.0037694
• Log P: 2.0066564
• 摩尔折射率: 96.815 cm^3
• 极化性: 32.05161 Å^3
• 极化表面积: 60.04 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: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.56
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 6