2-ethyl-4-methyl-5-({1-[4-(methylsulfanyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)-1H-imidazole

• ChemBase编号: 447871
• 分子式: C25H28N4S
• 平均质量: 416.58162
• 单一同位素质量: 416.20346792
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(SC)cc1)Cc1[nH]c(nc1C)CC
• Canonical SMILES: CSc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)Cc1[nH]c(nc1C)CC
• InChI: InChI=1S/C25H28N4S/c1-4-23-26-16(2)22(27-23)15-29-14-13-20-19-7-5-6-8-21(19)28-24(20)25(29)17-9-11-18(30-3)12-10-17/h5-12,25,28H,4,13-15H2,1-3H3,(H,26,27)
• InChIKey: DWINTDLTOXHTEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-methyl-5-({1-[4-(methylsulfanyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)-1H-imidazole
• IUPAC传统名: 2-ethyl-4-methyl-5-({1-[4-(methylsulfanyl)phenyl]-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)-1H-imidazole
• 别名: 2-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-1-[4-(methylthio)phenyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 14.456029
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.5005493
• LogD (pH = 7.4): 4.7443094
• Log P: 4.8667264
• 摩尔折射率: 127.02 cm^3
• 极化性: 49.946014 Å^3
• 极化表面积: 47.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.98
• LOG S: -6.21
• 极化表面积: 47.71 Å^2
• 可自由旋转的化学键: 3