N-[2-(dimethylamino)ethyl]-5-(quinoxalin-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 421343
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c1(nn2c(c1)CN(c1nc3c(nc1)cccc3)CCC2)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1nn2c(c1)CN(CCC2)c1cnc2c(n1)cccc2)C
• InChI: InChI=1S/C20H25N7O/c1-25(2)11-8-21-20(28)18-12-15-14-26(9-5-10-27(15)24-18)19-13-22-16-6-3-4-7-17(16)23-19/h3-4,6-7,12-13H,5,8-11,14H2,1-2H3,(H,21,28)
• InChIKey: MXHRQONVHLXADF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-5-(quinoxalin-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-5-(quinoxalin-2-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-5-quinoxalin-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.046636
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4473773
• LogD (pH = 7.4): 0.301983
• Log P: 1.4411601
• 摩尔折射率: 120.1046 cm^3
• 极化性: 41.878727 Å^3
• 极化表面积: 79.18 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: 1.96
• LOG S: -3.64
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 5