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

• ChemBase编号: 561265
• 分子式: C15H21N7S
• 平均质量: 331.43914
• 单一同位素质量: 331.15791471
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCCSc1nc(n[nH]1)C)CC
• Canonical SMILES: CCc1cc(NCCSc2[nH]nc(n2)C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C15H21N7S/c1-5-12-8-13(22-14(18-12)9(2)10(3)21-22)16-6-7-23-15-17-11(4)19-20-15/h8,16H,5-7H2,1-4H3,(H,17,19,20)
• InChIKey: PEKGTDNATBXOQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 83.79 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 2.92
• LOG S: -4.11

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 8.35758
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.881468
• LogD (pH = 7.4): 2.8383052
• Log P: 2.88239
• 摩尔折射率: 106.0821 cm^3
• 极化性: 34.702087 Å^3
• 极化表面积: 83.79 Å^2