N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-(methylsulfanyl)pyrimidin-4-amine

• ChemBase编号: 615297
• 分子式: C18H26N6S
• 平均质量: 358.50424
• 单一同位素质量: 358.19396586
• SMILES: c12n(nc(c1)CNc1nc(ncc1)SC)CCN(C2)C1CCCCC1
• Canonical SMILES: CSc1nccc(n1)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C18H26N6S/c1-25-18-19-8-7-17(21-18)20-12-14-11-16-13-23(9-10-24(16)22-14)15-5-3-2-4-6-15/h7-8,11,15H,2-6,9-10,12-13H2,1H3,(H,19,20,21)
• InChIKey: GUPDAYPOWZJFTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-(methylsulfanyl)pyrimidin-4-amine
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-(methylsulfanyl)pyrimidin-4-amine
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-2-(methylthio)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.426538
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.61064714
• LogD (pH = 7.4): 2.6553583
• Log P: 3.1469228
• 摩尔折射率: 116.3937 cm^3
• 极化性: 39.39235 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -3.37
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5