N-[2-(1H-indol-3-yl)ethyl]-2-(pyridin-2-yl)quinoline-4-carboxamide

• ChemBase编号: 222143
• 分子式: C25H20N4O
• 平均质量: 392.4525
• 单一同位素质量: 392.16371128
• SMILES: c1(cc(nc2c1cccc2)c1ncccc1)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(c1cc(nc2c1cccc2)c1ccccn1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H20N4O/c30-25(27-14-12-17-16-28-21-9-3-1-7-18(17)21)20-15-24(23-11-5-6-13-26-23)29-22-10-4-2-8-19(20)22/h1-11,13,15-16,28H,12,14H2,(H,27,30)
• InChIKey: PQJUQBZABSMIKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-2-(pyridin-2-yl)quinoline-4-carboxamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-2-(pyridin-2-yl)quinoline-4-carboxamide

登记号

• PubChem SID: 164278053
• PubChem CID: 26710958

理论计算性质

• Acid pKa: 15.114745
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.5171585
• LogD (pH = 7.4): 4.5183516
• Log P: 4.518367
• 摩尔折射率: 116.6438 cm^3
• 极化性: 48.50408 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds