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

• ChemBase编号: 545873
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c12n(nc(c1)CNc1ncnc(c1)OC)CCN(C2)C1CCCCC1
• Canonical SMILES: COc1ncnc(c1)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C18H26N6O/c1-25-18-10-17(20-13-21-18)19-11-14-9-16-12-23(7-8-24(16)22-14)15-5-3-2-4-6-15/h9-10,13,15H,2-8,11-12H2,1H3,(H,19,20,21)
• InChIKey: ZARFHFCITZCJPO-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)-6-methoxypyrimidin-4-amine
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-6-methoxypyrimidin-4-amine
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-6-methoxypyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.915668
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.0013427783
• LogD (pH = 7.4): 1.7907621
• Log P: 2.276706
• 摩尔折射率: 110.4655 cm^3
• 极化性: 37.001022 Å^3
• 极化表面积: 68.1 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: 5
• 质子供体: 1
• Log P: 2.28
• LOG S: -2.64
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 5