5-({8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-1-methyl-1H-imidazole

• ChemBase编号: 730764
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)Cc1n(cnc1)C
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)Cc1cncn1C
• InChI: InChI=1S/C17H20N4O/c1-20-11-18-8-12(20)9-21-6-5-17-15(10-21)14-7-13(22-2)3-4-16(14)19-17/h3-4,7-8,11,19H,5-6,9-10H2,1-2H3
• InChIKey: FPQSKWIJVCMULG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-1-methyl-1H-imidazole
• IUPAC传统名: 5-({8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-1-methylimidazole
• 别名: 8-methoxy-2-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 16.23928
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5068451
• LogD (pH = 7.4): 1.2733729
• Log P: 1.3366017
• 摩尔折射率: 87.7895 cm^3
• 极化性: 34.311287 Å^3
• 极化表面积: 46.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.91
• LOG S: -1.13
• 极化表面积: 46.08 Å^2
• 可自由旋转的化学键: 3