5-{[1-(2-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-2-(methylsulfanyl)pyrimidine

• ChemBase编号: 865990
• 分子式: C24H24N4S
• 平均质量: 400.53916
• 单一同位素质量: 400.17216779
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1c(C)cccc1)Cc1cnc(nc1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1CCc2c(C1c1ccccc1C)[nH]c1c2cccc1
• InChI: InChI=1S/C24H24N4S/c1-16-7-3-4-8-18(16)23-22-20(19-9-5-6-10-21(19)27-22)11-12-28(23)15-17-13-25-24(29-2)26-14-17/h3-10,13-14,23,27H,11-12,15H2,1-2H3
• InChIKey: OUIKAELWRNPNME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[1-(2-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-2-(methylsulfanyl)pyrimidine
• IUPAC传统名: 5-{[1-(2-methylphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-2-(methylsulfanyl)pyrimidine
• 别名: 1-(2-methylphenyl)-2-{[2-(methylthio)-5-pyrimidinyl]methyl}-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.271357
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.9638786
• LogD (pH = 7.4): 5.370254
• Log P: 5.3789215
• 摩尔折射率: 122.1801 cm^3
• 极化性: 47.76896 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.77
• LOG S: -5.93
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3