N,N-dimethyl-2-{[(quinoxalin-2-yl)amino]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase编号: 865988
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c12n(nc(c1)CNc1nc3c(nc1)cccc3)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNc1cnc2c(n1)cccc2)N(C)C
• InChI: InChI=1S/C19H23N7O/c1-24(2)19(27)25-8-5-9-26-15(13-25)10-14(23-26)11-21-18-12-20-16-6-3-4-7-17(16)22-18/h3-4,6-7,10,12H,5,8-9,11,13H2,1-2H3,(H,21,22)
• InChIKey: ASRSCUGXUXGMBO-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,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: N,N-dimethyl-2-[(quinoxalin-2-ylamino)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: N,N-dimethyl-2-[(quinoxalin-2-ylamino)methyl]-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-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): 0.68953747
• LogD (pH = 7.4): 0.69063866
• Log P: 0.6906527
• 摩尔折射率: 115.0094 cm^3
• 极化性: 39.931316 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: 0.78
• LOG S: -2.53
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3