2,4-dimethyl-5-{1-[4-(methylsulfanyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1,3-thiazole

• ChemBase编号: 711801
• 分子式: C24H23N3OS2
• 平均质量: 433.58892
• 单一同位素质量: 433.12825437
• SMILES: c1(C(=O)N2C(c3c(c4c([nH]3)cccc4)CC2)c2ccc(SC)cc2)c(nc(s1)C)C
• Canonical SMILES: CSc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1sc(nc1C)C
• InChI: InChI=1S/C24H23N3OS2/c1-14-23(30-15(2)25-14)24(28)27-13-12-19-18-6-4-5-7-20(18)26-21(19)22(27)16-8-10-17(29-3)11-9-16/h4-11,22,26H,12-13H2,1-3H3
• InChIKey: GXXFJHJMAQHIQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-5-{1-[4-(methylsulfanyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1,3-thiazole
• IUPAC传统名: 2,4-dimethyl-5-{1-[4-(methylsulfanyl)phenyl]-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1,3-thiazole
• 别名: 2-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-1-[4-(methylthio)phenyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.180028
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.5124
• LogD (pH = 7.4): 4.5124865
• Log P: 4.5124874
• 摩尔折射率: 124.8824 cm^3
• 极化性: 48.537964 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 4.91
• LOG S: -7.21
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2