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

• ChemBase编号: 735950
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: c1(C(=O)N(CCN2CCOCC2)C)c2c(nc(c3cn(nc3)C)c1)c(ccc2)C
• Canonical SMILES: Cn1ncc(c1)c1cc(C(=O)N(CCN2CCOCC2)C)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C22H27N5O2/c1-16-5-4-6-18-19(13-20(24-21(16)18)17-14-23-26(3)15-17)22(28)25(2)7-8-27-9-11-29-12-10-27/h4-6,13-15H,7-12H2,1-3H3
• InChIKey: QODFGKNJUBLUJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3526868
• LogD (pH = 7.4): 2.1712527
• Log P: 2.2033942
• 摩尔折射率: 124.6535 cm^3
• 极化性: 45.470657 Å^3
• 极化表面积: 63.49 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: 0
• Log P: 2.41
• LOG S: -4.13
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5