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

• ChemBase编号: 221946
• 分子式: C25H20N4O
• 平均质量: 392.4525
• 单一同位素质量: 392.16371128
• SMILES: c1(cc(nc2c1cccc2)c1ccncc1)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(c1cc(nc2c1cccc2)c1ccncc1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H20N4O/c30-25(27-14-11-18-16-28-22-7-3-1-5-19(18)22)21-15-24(17-9-12-26-13-10-17)29-23-8-4-2-6-20(21)23/h1-10,12-13,15-16,28H,11,14H2,(H,27,30)
• InChIKey: ITBGVAOKFFAONE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277856
• PubChem CID: 27645306

理论计算性质

• Acid pKa: 15.213798
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.1139474
• LogD (pH = 7.4): 4.1322765
• Log P: 4.1325164
• 摩尔折射率: 117.0158 cm^3
• 极化性: 48.496326 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