8-{[1-(1-methyl-1H-1,3-benzodiazol-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}quinoline

• ChemBase编号: 617604
• 分子式: C29H25N5
• 平均质量: 443.5423
• 单一同位素质量: 443.21099583
• SMILES: c1(C2c3c(c4c([nH]3)cccc4)CCN2Cc2c3ncccc3ccc2)nc2c(n1C)cccc2
• Canonical SMILES: Cn1c2ccccc2nc1C1N(CCc2c1[nH]c1c2cccc1)Cc1cccc2c1nccc2
• InChI: InChI=1S/C29H25N5/c1-33-25-14-5-4-13-24(25)32-29(33)28-27-22(21-11-2-3-12-23(21)31-27)15-17-34(28)18-20-9-6-8-19-10-7-16-30-26(19)20/h2-14,16,28,31H,15,17-18H2,1H3
• InChIKey: RDBSPYFEUQMJIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[1-(1-methyl-1H-1,3-benzodiazol-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}quinoline
• IUPAC传统名: 8-{[1-(1-methyl-1,3-benzodiazol-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}quinoline
• 别名: 1-(1-methyl-1H-benzimidazol-2-yl)-2-(8-quinolinylmethyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.207998
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.88355
• LogD (pH = 7.4): 5.3635755
• Log P: 5.3749523
• 摩尔折射率: 134.9003 cm^3
• 极化性: 55.742558 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.9
• LOG S: -7.05
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 3