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

• ChemBase编号: 844513
• 分子式: C21H18N4OS2
• 平均质量: 406.52382
• 单一同位素质量: 406.09220322
• SMILES: c12C(N(C(=O)c3nc(sc3)SC)CCc1c1c([nH]2)cccc1)c1ncccc1
• Canonical SMILES: CSc1scc(n1)C(=O)N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1
• InChI: InChI=1S/C21H18N4OS2/c1-27-21-24-17(12-28-21)20(26)25-11-9-14-13-6-2-3-7-15(13)23-18(14)19(25)16-8-4-5-10-22-16/h2-8,10,12,19,23H,9,11H2,1H3
• InChIKey: PGRMYXOPRVZRID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.143884
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.206225
• LogD (pH = 7.4): 4.2116327
• Log P: 4.211702
• 摩尔折射率: 112.5634 cm^3
• 极化性: 44.14186 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.01
• LOG S: -7.17
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2