1-[1-(2-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-(pyridin-2-ylsulfanyl)ethan-1-one

• ChemBase编号: 343856
• 分子式: C25H23N3OS
• 平均质量: 413.53462
• 单一同位素质量: 413.15618337
• SMILES: c12C(N(C(=O)CSc3ncccc3)CCc1c1c([nH]2)cccc1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccc1C)[nH]c1c2cccc1)CSc1ccccn1
• InChI: InChI=1S/C25H23N3OS/c1-17-8-2-3-9-18(17)25-24-20(19-10-4-5-11-21(19)27-24)13-15-28(25)23(29)16-30-22-12-6-7-14-26-22/h2-12,14,25,27H,13,15-16H2,1H3
• InChIKey: JCMPOSWEORWQLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-(pyridin-2-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[1-(2-methylphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-(pyridin-2-ylsulfanyl)ethanone
• 别名: 1-(2-methylphenyl)-2-[(2-pyridinylthio)acetyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.179932
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.863246
• LogD (pH = 7.4): 4.8660574
• Log P: 4.866093
• 摩尔折射率: 123.0315 cm^3
• 极化性: 48.38109 Å^3
• 极化表面积: 48.99 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: 4.34
• LOG S: -6.79
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4