methyl[2-(phenylsulfanyl)ethyl]{[5-(pyridin-4-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}amine

• ChemBase编号: 822991
• 分子式: C21H25N5S
• 平均质量: 379.5217
• 单一同位素质量: 379.18306683
• SMILES: c12n(nc(c1)CN(CCSc1ccccc1)C)CCN(C2)c1ccncc1
• Canonical SMILES: CN(Cc1cc2n(n1)CCN(C2)c1ccncc1)CCSc1ccccc1
• InChI: InChI=1S/C21H25N5S/c1-24(13-14-27-21-5-3-2-4-6-21)16-18-15-20-17-25(11-12-26(20)23-18)19-7-9-22-10-8-19/h2-10,15H,11-14,16-17H2,1H3
• InChIKey: JJFVTCZKTCKDOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(phenylsulfanyl)ethyl]{[5-(pyridin-4-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}amine
• IUPAC传统名: methyl[2-(phenylsulfanyl)ethyl]{[5-(pyridin-4-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}amine
• 别名: N-methyl-2-(phenylthio)-N-{[5-(4-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4158168
• LogD (pH = 7.4): 1.9742576
• Log P: 2.957548
• 摩尔折射率: 124.8258 cm^3
• 极化性: 43.21998 Å^3
• 极化表面积: 37.19 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: 0
• Log P: 2.59
• LOG S: -3.17
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7