1-(2-methoxyphenyl)-2-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase编号: 576180
• 分子式: C25H24N4OS
• 平均质量: 428.54926
• 单一同位素质量: 428.16708241
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1c(OC)cccc1)Cc1n2c(nc1C)scc2
• Canonical SMILES: COc1ccccc1C1N(CCc2c1[nH]c1c2cccc1)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C25H24N4OS/c1-16-21(29-13-14-31-25(29)26-16)15-28-12-11-18-17-7-3-5-9-20(17)27-23(18)24(28)19-8-4-6-10-22(19)30-2/h3-10,13-14,24,27H,11-12,15H2,1-2H3
• InChIKey: IARBXZWITQANBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.269506
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.885957
• LogD (pH = 7.4): 4.190088
• Log P: 4.1957126
• 摩尔折射率: 136.1563 cm^3
• 极化性: 48.735966 Å^3
• 极化表面积: 45.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.77
• LOG S: -5.53
• 极化表面积: 45.56 Å^2
• 可自由旋转的化学键: 3