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

• ChemBase编号: 508068
• 分子式: C14H20N8S
• 平均质量: 332.4272
• 单一同位素质量: 332.15316368
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCCSc1n(nnn1)C)CC
• Canonical SMILES: CCc1cc(NCCSc2nnnn2C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C14H20N8S/c1-5-11-8-12(22-13(16-11)9(2)10(3)18-22)15-6-7-23-14-17-19-20-21(14)4/h8,15H,5-7H2,1-4H3
• InChIKey: SFQAUCKSOVCFPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9253857
• LogD (pH = 7.4): 1.9257038
• Log P: 1.9257078
• 摩尔折射率: 116.0728 cm^3
• 极化性: 33.870125 Å^3
• 极化表面积: 85.82 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: 1
• Log P: 2.61
• LOG S: -3.85
• 极化表面积: 85.82 Å^2
• 可自由旋转的化学键: 6