2-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}-1-(2-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase编号: 337121
• 分子式: C25H22N4OS
• 平均质量: 426.53338
• 单一同位素质量: 426.15143234
• SMILES: c1(C(=O)N2C(c3c(c4c([nH]3)cccc4)CC2)c2c(C)cccc2)n2c(nc1C)scc2
• Canonical SMILES: Cc1ccccc1C1c2[nH]c3c(c2CCN1C(=O)c1c(C)nc2n1ccs2)cccc3
• InChI: InChI=1S/C25H22N4OS/c1-15-7-3-4-8-17(15)23-21-19(18-9-5-6-10-20(18)27-21)11-12-28(23)24(30)22-16(2)26-25-29(22)13-14-31-25/h3-10,13-14,23,27H,11-12H2,1-2H3
• InChIKey: OMFALECCUUOHAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}-1-(2-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC传统名: 2-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}-1-(2-methylphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole
• 别名: 2-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)carbonyl]-1-(2-methylphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.179798
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2225904
• LogD (pH = 7.4): 4.2233906
• Log P: 4.2234006
• 摩尔折射率: 135.0634 cm^3
• 极化性: 47.522373 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: 4.74
• LOG S: -7.24
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 2