2-butyl-4-{[1-(2,3-dimethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1H-imidazole

• ChemBase编号: 343052
• 分子式: C27H32N4O2
• 平均质量: 444.56858
• 单一同位素质量: 444.25252628
• SMILES: c12c(c3c([nH]2)cccc3)CCN(C1c1c(c(OC)ccc1)OC)Cc1nc([nH]c1)CCCC
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCc2c(C1c1cccc(c1OC)OC)[nH]c1c2cccc1
• InChI: InChI=1S/C27H32N4O2/c1-4-5-13-24-28-16-18(29-24)17-31-15-14-20-19-9-6-7-11-22(19)30-25(20)26(31)21-10-8-12-23(32-2)27(21)33-3/h6-12,16,26,30H,4-5,13-15,17H2,1-3H3,(H,28,29)
• InChIKey: FNTYBSYMOJAUGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-4-{[1-(2,3-dimethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1H-imidazole
• IUPAC传统名: 2-butyl-4-{[1-(2,3-dimethoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1H-imidazole
• 别名: 2-[(2-butyl-1H-imidazol-4-yl)methyl]-1-(2,3-dimethoxyphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• 极化性: 51.96871 Å^3
• 极化表面积: 66.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.285765
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7865083
• LogD (pH = 7.4): 4.770393
• Log P: 4.842405
• 摩尔折射率: 131.3983 cm^3

Provided by Chembridge

• 极化表面积: 66.17 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 4.92
• LOG S: -5.79