2-{2-[(2-methoxyphenyl)methyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-6-methylpyridine

• ChemBase编号: 567449
• 分子式: C25H25N3O
• 平均质量: 383.4855
• 单一同位素质量: 383.19976244
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1nc(ccc1)C)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CCc2c(C1c1cccc(n1)C)[nH]c1c2cccc1
• InChI: InChI=1S/C25H25N3O/c1-17-8-7-12-22(26-17)25-24-20(19-10-4-5-11-21(19)27-24)14-15-28(25)16-18-9-3-6-13-23(18)29-2/h3-13,25,27H,14-16H2,1-2H3
• InChIKey: AVLZEFCYQPMSNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(2-methoxyphenyl)methyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-6-methylpyridine
• IUPAC传统名: 2-{2-[(2-methoxyphenyl)methyl]-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-6-methylpyridine
• 别名: 2-(2-methoxybenzyl)-1-(6-methyl-2-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.237566
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2621493
• LogD (pH = 7.4): 4.468316
• Log P: 4.471695
• 摩尔折射率: 116.2204 cm^3
• 极化性: 46.2705 Å^3
• 极化表面积: 41.15 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: 3
• 质子供体: 1
• Log P: 4.5
• LOG S: -5.41
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 3