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

• ChemBase编号: 751487
• 分子式: C24H24N4S2
• 平均质量: 432.60416
• 单一同位素质量: 432.14423879
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(SC)cc1)Cc1cnc(nc1)SC
• Canonical SMILES: CSc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)Cc1cnc(nc1)SC
• InChI: InChI=1S/C24H24N4S2/c1-29-18-9-7-17(8-10-18)23-22-20(19-5-3-4-6-21(19)27-22)11-12-28(23)15-16-13-25-24(30-2)26-14-16/h3-10,13-14,23,27H,11-12,15H2,1-2H3
• InChIKey: VGQVBXMOUVGVIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.271564
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.370373
• LogD (pH = 7.4): 5.4919252
• Log P: 5.4937177
• 摩尔折射率: 129.8978 cm^3
• 极化性: 50.874237 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.88
• LOG S: -6.38
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3