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

• ChemBase编号: 539856
• 分子式: C25H22N4OS
• 平均质量: 426.53338
• 单一同位素质量: 426.15143234
• SMILES: c1(n2c(nc(c2)C)sc1)C(=O)N1C(c2c(c3c([nH]2)cccc3)CC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1csc2n1cc(n2)C
• InChI: InChI=1S/C25H22N4OS/c1-15-6-5-7-17(12-15)23-22-19(18-8-3-4-9-20(18)27-22)10-11-28(23)24(30)21-14-31-25-26-16(2)13-29(21)25/h3-9,12-14,23,27H,10-11H2,1-2H3
• InChIKey: VYVYHOLXMWQCRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.180017
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2113886
• LogD (pH = 7.4): 4.2232475
• Log P: 4.2234006
• 摩尔折射率: 135.0634 cm^3
• 极化性: 47.524433 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: 4.69
• LOG S: -7.37
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 2