1-[2-(dimethylamino)ethyl]-7-fluoro-3-({methyl[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 390225
• 分子式: C20H26FN5O
• 平均质量: 371.4517432
• 单一同位素质量: 371.2121387
• SMILES: c1(c(=O)n(c2c(c1)ccc(c2)F)CCN(C)C)CN(CCn1nccc1)C
• Canonical SMILES: CN(Cc1cc2ccc(cc2n(c1=O)CCN(C)C)F)CCn1cccn1
• InChI: InChI=1S/C20H26FN5O/c1-23(2)9-12-26-19-14-18(21)6-5-16(19)13-17(20(26)27)15-24(3)10-11-25-8-4-7-22-25/h4-8,13-14H,9-12,15H2,1-3H3
• InChIKey: LZAXRIFGFZNCED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-7-fluoro-3-({methyl[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-7-fluoro-3-({methyl[2-(pyrazol-1-yl)ethyl]amino}methyl)quinolin-2-one
• 别名: 1-[2-(dimethylamino)ethyl]-7-fluoro-3-({methyl[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.500182
• LogD (pH = 7.4): 0.045636903
• Log P: 1.6756617
• 摩尔折射率: 117.4816 cm^3
• 极化性: 39.91241 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.18
• LOG S: -2.05
• 极化表面积: 46.3 Å^2
• 可自由旋转的化学键: 7