N,N-dimethyl-2-{[(quinoxalin-2-yl)amino]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 704664
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: c12n(nc(c1)CNc1nc3c(nc1)cccc3)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CNc1cnc2c(n1)cccc2)N(C)C
• InChI: InChI=1S/C18H21N7O/c1-23(2)18(26)24-7-8-25-14(12-24)9-13(22-25)10-20-17-11-19-15-5-3-4-6-16(15)21-17/h3-6,9,11H,7-8,10,12H2,1-2H3,(H,20,21)
• InChIKey: OTGYFKFYSXPMIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{[(quinoxalin-2-yl)amino]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: N,N-dimethyl-2-[(quinoxalin-2-ylamino)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: N,N-dimethyl-2-[(quinoxalin-2-ylamino)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 16.951406
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6295785
• LogD (pH = 7.4): 0.63067895
• Log P: 0.63069296
• 摩尔折射率: 110.144 cm^3
• 极化性: 38.090218 Å^3
• 极化表面积: 79.18 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: 0.39
• LOG S: -2.1
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3