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

• ChemBase编号: 209366
• 分子式: C25H20N4O
• 平均质量: 392.4525
• 单一同位素质量: 392.16371128
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)C)C(=O)NCc1ccncc1
• Canonical SMILES: Cc1ccc(cc1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCc1ccncc1
• InChI: InChI=1S/C25H20N4O/c1-16-6-8-18(9-7-16)23-24-20(19-4-2-3-5-21(19)28-24)14-22(29-23)25(30)27-15-17-10-12-26-13-11-17/h2-14,28H,15H2,1H3,(H,27,30)
• InChIKey: ZNUUQDIQXKWGMY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164265276
• PubChem CID: 5578464

理论计算性质

• Acid pKa: 12.39669
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.276988
• LogD (pH = 7.4): 4.3850527
• Log P: 4.3866777
• 摩尔折射率: 117.1795 cm^3
• 极化性: 48.413174 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