1-(2-methylphenyl)-N-(pyridin-3-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase编号: 204486
• 分子式: C25H20N4O
• 平均质量: 392.4525
• 单一同位素质量: 392.16371128
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCc1cnccc1)c1c(C)cccc1
• Canonical SMILES: O=C(c1nc(c2ccccc2C)c2c(c1)c1ccccc1[nH]2)NCc1cccnc1
• InChI: InChI=1S/C25H20N4O/c1-16-7-2-3-9-18(16)23-24-20(19-10-4-5-11-21(19)28-24)13-22(29-23)25(30)27-15-17-8-6-12-26-14-17/h2-14,28H,15H2,1H3,(H,27,30)
• InChIKey: WJGWCVKZFMBALZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylphenyl)-N-(pyridin-3-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC传统名: 1-(2-methylphenyl)-N-(pyridin-3-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxamide

登记号

• PubChem SID: 164260396
• PubChem CID: 5574920

理论计算性质

• Acid pKa: 12.379624
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.314147
• LogD (pH = 7.4): 4.38566
• Log P: 4.3866777
• 摩尔折射率: 117.1795 cm^3
• 极化性: 48.414482 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4
• 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