N-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpyrimidin-5-yl)quinoline-4-carboxamide

• ChemBase编号: 658689
• 分子式: C24H20N4O
• 平均质量: 380.4418
• 单一同位素质量: 380.16371128
• SMILES: c1(C(=O)NC2Cc3c(C2)cccc3)cc(nc2c1cccc2)c1cnc(nc1)C
• Canonical SMILES: Cc1ncc(cn1)c1nc2ccccc2c(c1)C(=O)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H20N4O/c1-15-25-13-18(14-26-15)23-12-21(20-8-4-5-9-22(20)28-23)24(29)27-19-10-16-6-2-3-7-17(16)11-19/h2-9,12-14,19H,10-11H2,1H3,(H,27,29)
• InChIKey: CIEGRSTWSWBUGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpyrimidin-5-yl)quinoline-4-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpyrimidin-5-yl)quinoline-4-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpyrimidin-5-yl)quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.300656
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8588736
• LogD (pH = 7.4): 3.859002
• Log P: 3.8590038
• 摩尔折射率: 112.3547 cm^3
• 极化性: 45.180218 Å^3
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.74
• LOG S: -5.17
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 3