N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}quinoline-3-carboxamide

• ChemBase编号: 655399
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c12n(nc(c1)CNC(=O)c1cc3c(nc1)cccc3)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CNC(=O)c1cnc2c(c1)cccc2)N(C)C
• InChI: InChI=1S/C20H22N6O2/c1-24(2)20(28)25-7-8-26-17(13-25)10-16(23-26)12-22-19(27)15-9-14-5-3-4-6-18(14)21-11-15/h3-6,9-11H,7-8,12-13H2,1-2H3,(H,22,27)
• InChIKey: WQGJIZNXFPENLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}quinoline-3-carboxamide
• IUPAC传统名: N-{[5-(dimethylcarbamoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}quinoline-3-carboxamide
• 别名: N-({5-[(dimethylamino)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)quinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.057499
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4681891
• LogD (pH = 7.4): 0.46957797
• Log P: 0.4695958
• 摩尔折射率: 116.1407 cm^3
• 极化性: 40.680126 Å^3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.59
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 3