N,8-dimethyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-2-(1-methyl-1H-pyrazol-4-yl)quinoline-4-carboxamide

• ChemBase编号: 705999
• 分子式: C22H24N6O
• 平均质量: 388.46556
• 单一同位素质量: 388.20115942
• SMILES: c1(C(=O)N(CCn2c(ncc2)C)C)c2c(nc(c3cn(nc3)C)c1)c(ccc2)C
• Canonical SMILES: Cn1ncc(c1)c1cc(C(=O)N(CCn2ccnc2C)C)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C22H24N6O/c1-15-6-5-7-18-19(12-20(25-21(15)18)17-13-24-27(4)14-17)22(29)26(3)10-11-28-9-8-23-16(28)2/h5-9,12-14H,10-11H2,1-4H3
• InChIKey: DVOZLXBPTBBZGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,8-dimethyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-2-(1-methyl-1H-pyrazol-4-yl)quinoline-4-carboxamide
• IUPAC传统名: N,8-dimethyl-N-[2-(2-methylimidazol-1-yl)ethyl]-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide
• 别名: N,8-dimethyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-2-(1-methyl-1H-pyrazol-4-yl)quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4214809
• LogD (pH = 7.4): 2.191894
• Log P: 2.4332416
• 摩尔折射率: 123.9411 cm^3
• 极化性: 44.790234 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.95
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5