2-{[(2-methoxy-5-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenyl)methyl]sulfanyl}pyridine

• ChemBase编号: 187923
• 分子式: C25H25N3O2S
• 平均质量: 431.5499
• 单一同位素质量: 431.16674806
• SMILES: c12[nH]c3c(c1CCNC2c1cc(c(cc1)OC)CSc1ncccc1)cc(cc3)OC
• Canonical SMILES: COc1ccc(cc1CSc1ccccn1)C1NCCc2c1[nH]c1c2cc(cc1)OC
• InChI: InChI=1S/C25H25N3O2S/c1-29-18-7-8-21-20(14-18)19-10-12-27-24(25(19)28-21)16-6-9-22(30-2)17(13-16)15-31-23-5-3-4-11-26-23/h3-9,11,13-14,24,27-28H,10,12,15H2,1-2H3
• InChIKey: PIAKGGWHCINPNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-methoxy-5-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenyl)methyl]sulfanyl}pyridine
• IUPAC传统名: 2-{[(2-methoxy-5-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenyl)methyl]sulfanyl}pyridine

登记号

• PubChem SID: 164243833
• PubChem CID: 3724849

理论计算性质

• Acid pKa: 16.555222
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0266201
• LogD (pH = 7.4): 3.7492857
• Log P: 4.684841
• 摩尔折射率: 126.3661 cm^3
• 极化性: 50.029835 Å^3
• 极化表面积: 59.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds