N-ethyl-7-fluoro-2-(2-methylpyrimidin-5-yl)-N-[2-(1H-pyrazol-1-yl)ethyl]quinoline-4-carboxamide

• ChemBase编号: 698251
• 分子式: C22H21FN6O
• 平均质量: 404.4401432
• 单一同位素质量: 404.17608754
• SMILES: c1(C(=O)N(CCn2nccc2)CC)c2c(nc(c1)c1cnc(nc1)C)cc(cc2)F
• Canonical SMILES: CCN(C(=O)c1cc(nc2c1ccc(c2)F)c1cnc(nc1)C)CCn1cccn1
• InChI: InChI=1S/C22H21FN6O/c1-3-28(9-10-29-8-4-7-26-29)22(30)19-12-20(16-13-24-15(2)25-14-16)27-21-11-17(23)5-6-18(19)21/h4-8,11-14H,3,9-10H2,1-2H3
• InChIKey: YBGRVRBUCFSEIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-7-fluoro-2-(2-methylpyrimidin-5-yl)-N-[2-(1H-pyrazol-1-yl)ethyl]quinoline-4-carboxamide
• IUPAC传统名: N-ethyl-7-fluoro-2-(2-methylpyrimidin-5-yl)-N-[2-(pyrazol-1-yl)ethyl]quinoline-4-carboxamide
• 别名: N-ethyl-7-fluoro-2-(2-methyl-5-pyrimidinyl)-N-[2-(1H-pyrazol-1-yl)ethyl]-4-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6358316
• LogD (pH = 7.4): 2.6360588
• Log P: 2.6360617
• 摩尔折射率: 122.8614 cm^3
• 极化性: 44.126507 Å^3
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.39
• LOG S: -4.19
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 6