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

• ChemBase编号: 207365
• 分子式: C27H24N4O
• 平均质量: 420.50566
• 单一同位素质量: 420.19501141
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)C(C)C)C(=O)NCc1cnccc1
• Canonical SMILES: O=C(c1nc(c2ccc(cc2)C(C)C)c2c(c1)c1ccccc1[nH]2)NCc1cccnc1
• InChI: InChI=1S/C27H24N4O/c1-17(2)19-9-11-20(12-10-19)25-26-22(21-7-3-4-8-23(21)30-26)14-24(31-25)27(32)29-16-18-6-5-13-28-15-18/h3-15,17,30H,16H2,1-2H3,(H,29,32)
• InChIKey: DTZDWBIVZCTLEM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263275
• PubChem CID: 5577169

理论计算性质

• Acid pKa: 12.3930855
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.045732
• LogD (pH = 7.4): 5.117248
• Log P: 5.1182656
• 摩尔折射率: 126.3291 cm^3
• 极化性: 52.105736 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds