2-{[(3-cyano-6-methylpyridin-2-yl)amino]methyl}-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase编号: 859049
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c12n(nc(c1)CNc1c(C#N)ccc(n1)C)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: N#Cc1ccc(nc1NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C)C
• InChI: InChI=1S/C18H23N7O/c1-13-5-6-14(10-19)17(21-13)20-11-15-9-16-12-24(18(26)23(2)3)7-4-8-25(16)22-15/h5-6,9H,4,7-8,11-12H2,1-3H3,(H,20,21)
• InChIKey: CFOCRLRUMQZZSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3-cyano-6-methylpyridin-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-{[(3-cyano-6-methylpyridin-2-yl)amino]methyl}-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: 2-{[(3-cyano-6-methylpyridin-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: 16.162813
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.1280648
• LogD (pH = 7.4): 0.134531
• Log P: 0.1346141
• 摩尔折射率: 111.7732 cm^3
• 极化性: 36.935127 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: 1.08
• LOG S: -2.96
• 极化表面积: 90.08 Å^2
• 可自由旋转的化学键: 3