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

• ChemBase编号: 853382
• 分子式: C20H30N6
• 平均质量: 354.4924
• 单一同位素质量: 354.25319499
• SMILES: c12n(nc(c1)CNc1nc(ncc1CC)C)CCN(C2)C1CCCCC1
• Canonical SMILES: CCc1cnc(nc1NCc1nn2c(c1)CN(CC2)C1CCCCC1)C
• InChI: InChI=1S/C20H30N6/c1-3-16-12-21-15(2)23-20(16)22-13-17-11-19-14-25(9-10-26(19)24-17)18-7-5-4-6-8-18/h11-12,18H,3-10,13-14H2,1-2H3,(H,21,22,23)
• InChIKey: MMLCQWVOIMVEDE-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)-5-ethyl-2-methylpyrimidin-4-amine
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-5-ethyl-2-methylpyrimidin-4-amine
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-5-ethyl-2-methylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.344193
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.31824598
• LogD (pH = 7.4): 2.708355
• Log P: 3.2160192
• 摩尔折射率: 117.9554 cm^3
• 极化性: 39.84499 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: 2.93
• LOG S: -3.28
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5