3-(ethylsulfanyl)-1-(2-{[methyl(pyrazin-2-ylmethyl)amino]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)propan-1-one

• ChemBase编号: 750764
• 分子式: C18H26N6OS
• 平均质量: 374.50364
• 单一同位素质量: 374.18888048
• SMILES: c12n(nc(c1)CN(Cc1nccnc1)C)CCN(C(=O)CCSCC)C2
• Canonical SMILES: CCSCCC(=O)N1CCn2c(C1)cc(n2)CN(Cc1cnccn1)C
• InChI: InChI=1S/C18H26N6OS/c1-3-26-9-4-18(25)23-7-8-24-17(14-23)10-15(21-24)12-22(2)13-16-11-19-5-6-20-16/h5-6,10-11H,3-4,7-9,12-14H2,1-2H3
• InChIKey: ZMADCHIQKLQMTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(ethylsulfanyl)-1-(2-{[methyl(pyrazin-2-ylmethyl)amino]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)propan-1-one
• IUPAC传统名: 3-(ethylsulfanyl)-1-(2-{[methyl(pyrazin-2-ylmethyl)amino]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)propan-1-one
• 别名: ({5-[3-(ethylthio)propanoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)methyl(2-pyrazinylmethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.1288638
• LogD (pH = 7.4): 0.02024084
• Log P: 0.022515256
• 摩尔折射率: 115.3599 cm^3
• 极化性: 40.2594 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.21
• LOG S: -3.06
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 8