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

• ChemBase编号: 377983
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: c12n(nc(c1)CNc1nc(C#N)ccc1)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: N#Cc1cccc(n1)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C17H21N7O/c1-22(2)17(25)23-7-4-8-24-15(12-23)9-14(21-24)11-19-16-6-3-5-13(10-18)20-16/h3,5-6,9H,4,7-8,11-12H2,1-2H3,(H,19,20)
• InChIKey: BIJOSCIVQDDYGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(6-cyanopyridin-2-yl)amino]methyl}-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: 2-{[(6-cyanopyridin-2-yl)amino]methyl}-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: 2-{[(6-cyanopyridin-2-yl)amino]methyl}-N,N-dimethyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

理论计算性质

JChem

• Acid pKa: 18.27223
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.38865083
• LogD (pH = 7.4): 0.38908866
• Log P: 0.38909423
• 摩尔折射率: 106.8097 cm^3
• 极化性: 35.17832 Å^3
• 极化表面积: 90.08 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: 0.96
• LOG S: -2.76
• 极化表面积: 90.08 Å^2
• 可自由旋转的化学键: 3