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

• ChemBase编号: 754435
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: c12n(nc(c1)CNc1c(c(ncc1)OC)C#N)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: N#Cc1c(ccnc1OC)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C18H23N7O2/c1-23(2)18(26)24-7-4-8-25-14(12-24)9-13(22-25)11-21-16-5-6-20-17(27-3)15(16)10-19/h5-6,9H,4,7-8,11-12H2,1-3H3,(H,20,21)
• InChIKey: MWQADIDLOBEEKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3-cyano-2-methoxypyridin-4-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-2-methoxypyridin-4-yl)amino]methyl}-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: 2-{[(3-cyano-2-methoxypyridin-4-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: 19.941822
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.15682162
• LogD (pH = 7.4): -0.15445757
• Log P: -0.15442735
• 摩尔折射率: 113.6449 cm^3
• 极化性: 37.715927 Å^3
• 极化表面积: 99.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.33
• LOG S: -3.29
• 极化表面积: 99.31 Å^2
• 可自由旋转的化学键: 4