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

• ChemBase编号: 852396
• 分子式: C24H23N3S
• 平均质量: 385.52452
• 单一同位素质量: 385.16126875
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(SC)cc1)Cc1cnccc1
• Canonical SMILES: CSc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)Cc1cccnc1
• InChI: InChI=1S/C24H23N3S/c1-28-19-10-8-18(9-11-19)24-23-21(20-6-2-3-7-22(20)26-23)12-14-27(24)16-17-5-4-13-25-15-17/h2-11,13,15,24,26H,12,14,16H2,1H3
• InChIKey: OBIHDWMOWHPELH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[4-(methylsulfanyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)pyridine
• IUPAC传统名: 3-({1-[4-(methylsulfanyl)phenyl]-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)pyridine
• 别名: 1-[4-(methylthio)phenyl]-2-(3-pyridinylmethyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.271564
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.3696914
• LogD (pH = 7.4): 4.879977
• Log P: 4.8925524
• 摩尔折射率: 118.3717 cm^3
• 极化性: 46.901115 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.64
• LOG S: -5.36
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3