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

• ChemBase编号: 836581
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c12n(nc(c1)CNC(=O)Cn1c(=O)nccc1)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C(Cn1cccnc1=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C19H26N6O2/c26-18(14-24-8-4-7-20-19(24)27)21-12-15-11-17-13-23(9-10-25(17)22-15)16-5-2-1-3-6-16/h4,7-8,11,16H,1-3,5-6,9-10,12-14H2,(H,21,26)
• InChIKey: AOVTYEJNEBDMSZ-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-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-(2-oxopyrimidin-1-yl)acetamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-2-(2-oxopyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.513258
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.998801
• LogD (pH = 7.4): -0.28982884
• Log P: 0.19493492
• 摩尔折射率: 113.2382 cm^3
• 极化性: 38.785927 Å^3
• 极化表面积: 82.83 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: -0.38
• LOG S: -2.89
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 5