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

• ChemBase编号: 207599
• 分子式: C19H16N4O
• 平均质量: 316.35654
• 单一同位素质量: 316.13241115
• SMILES: c12c([nH]c3c1cccc3)c(nc(c2)C(=O)NCc1cnccc1)C
• Canonical SMILES: O=C(c1nc(C)c2c(c1)c1ccccc1[nH]2)NCc1cccnc1
• InChI: InChI=1S/C19H16N4O/c1-12-18-15(14-6-2-3-7-16(14)23-18)9-17(22-12)19(24)21-11-13-5-4-8-20-10-13/h2-10,23H,11H2,1H3,(H,21,24)
• InChIKey: CVNHGPIVIJJMPQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263509
• PubChem CID: 5577312

理论计算性质

• Acid pKa: 12.9159775
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8989425
• LogD (pH = 7.4): 1.970535
• Log P: 1.9715508
• 摩尔折射率: 91.9656 cm^3
• 极化性: 37.34177 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3
• 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