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

• ChemBase编号: 732993
• 分子式: C19H21N7O2
• 平均质量: 379.41574
• 单一同位素质量: 379.17567295
• SMILES: c12n(nc(c1)CNC(=O)c1cc3nccnc3cc1)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CNC(=O)c1ccc2c(c1)nccn2)N(C)C
• InChI: InChI=1S/C19H21N7O2/c1-24(2)19(28)25-7-8-26-15(12-25)10-14(23-26)11-22-18(27)13-3-4-16-17(9-13)21-6-5-20-16/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,22,27)
• InChIKey: KLCZLOGCTPEHJW-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}quinoxaline-6-carboxamide
• IUPAC传统名: N-{[5-(dimethylcarbamoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}quinoxaline-6-carboxamide
• 别名: N-({5-[(dimethylamino)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)quinoxaline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.598948
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3622717
• LogD (pH = 7.4): -0.3622269
• Log P: -0.3622263
• 摩尔折射率: 113.6118 cm^3
• 极化性: 39.80424 Å^3
• 极化表面积: 96.25 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: 5
• 质子供体: 1
• Log P: -0.42
• LOG S: -2.92
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 3