6-phenyl-3-{1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}imidazo[2,1-b][1,3]thiazole

• ChemBase编号: 498411
• 分子式: C23H18N4OS
• 平均质量: 398.48022
• 单一同位素质量: 398.12013222
• SMILES: n12c(C(=O)N3Cc4c([nH]c5c4cccc5)CC3)csc1nc(c2)c1ccccc1
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1ccccc1)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C23H18N4OS/c28-22(26-11-10-19-17(12-26)16-8-4-5-9-18(16)24-19)21-14-29-23-25-20(13-27(21)23)15-6-2-1-3-7-15/h1-9,13-14,24H,10-12H2
• InChIKey: DLGBDFVAAUGHOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-phenyl-3-{1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}imidazo[2,1-b][1,3]thiazole
• IUPAC传统名: 6-phenyl-3-{1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}imidazo[2,1-b][1,3]thiazole
• 别名: 2-[(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)carbonyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 15.514097
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5971506
• LogD (pH = 7.4): 3.5987232
• Log P: 3.5987432
• 摩尔折射率: 126.0225 cm^3
• 极化性: 45.37918 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.23
• LOG S: -7.01
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 2