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

• ChemBase编号: 577072
• 分子式: C21H28N6S
• 平均质量: 396.55222
• 单一同位素质量: 396.20961593
• SMILES: n12c(cc(n1)CN(CCSc1ccccc1)C)CN(Cc1c(nc[nH]1)C)CC2
• Canonical SMILES: CN(Cc1nn2c(c1)CN(CC2)Cc1[nH]cnc1C)CCSc1ccccc1
• InChI: InChI=1S/C21H28N6S/c1-17-21(23-16-22-17)15-26-8-9-27-19(14-26)12-18(24-27)13-25(2)10-11-28-20-6-4-3-5-7-20/h3-7,12,16H,8-11,13-15H2,1-2H3,(H,22,23)
• InChIKey: SPONUQGHNYHDFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({5-[(4-methyl-1H-imidazol-5-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)[2-(phenylsulfanyl)ethyl]amine
• IUPAC传统名: methyl({5-[(5-methyl-3H-imidazol-4-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)[2-(phenylsulfanyl)ethyl]amine
• 别名: N-methyl-N-({5-[(4-methyl-1H-imidazol-5-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-(phenylthio)ethanamine

理论计算性质

JChem

• Acid pKa: 14.055371
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4031812
• LogD (pH = 7.4): 1.6544424
• Log P: 1.9414744
• 摩尔折射率: 128.5206 cm^3
• 极化性: 44.923508 Å^3
• 极化表面积: 52.98 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: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -2.45
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 8