2-(adamantan-1-ylsulfanyl)-1-(2-{[ethyl(methyl)amino]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)ethan-1-one

• ChemBase编号: 540995
• 分子式: C22H34N4OS
• 平均质量: 402.59656
• 单一同位素质量: 402.24533273
• SMILES: c12n(nc(c1)CN(CC)C)CCN(C2)C(=O)CSC12CC3CC(C1)CC(C2)C3
• Canonical SMILES: CCN(Cc1nn2c(c1)CN(CC2)C(=O)CSC12CC3CC(C2)CC(C1)C3)C
• InChI: InChI=1S/C22H34N4OS/c1-3-24(2)13-19-9-20-14-25(4-5-26(20)23-19)21(27)15-28-22-10-16-6-17(11-22)8-18(7-16)12-22/h9,16-18H,3-8,10-15H2,1-2H3
• InChIKey: VSJDBTMGZVTOLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-ylsulfanyl)-1-(2-{[ethyl(methyl)amino]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)ethan-1-one
• IUPAC传统名: 2-(adamantan-1-ylsulfanyl)-1-(2-{[ethyl(methyl)amino]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)ethanone
• 别名: ({5-[(1-adamantylthio)acetyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)ethyl(methyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.14925607
• LogD (pH = 7.4): 1.7650805
• Log P: 2.091197
• 摩尔折射率: 126.6975 cm^3
• 极化性: 45.00529 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.81
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6