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

• ChemBase编号: 837075
• 分子式: C26H27N3O2
• 平均质量: 413.51148
• 单一同位素质量: 413.21032712
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1nc(ccc1)C)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1CCc2c(C1c1cccc(n1)C)[nH]c1c2cccc1
• InChI: InChI=1S/C26H27N3O2/c1-17-7-6-10-22(27-17)26-25-20(19-8-4-5-9-21(19)28-25)13-14-29(26)16-18-11-12-23(30-2)24(15-18)31-3/h4-12,15,26,28H,13-14,16H2,1-3H3
• InChIKey: TVHRICNHKBTCQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(3,4-dimethoxyphenyl)methyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-6-methylpyridine
• IUPAC传统名: 2-{2-[(3,4-dimethoxyphenyl)methyl]-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-6-methylpyridine
• 别名: 2-(3,4-dimethoxybenzyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.153238
• LogD (pH = 7.4): 4.3115797
• Log P: 4.314024
• 摩尔折射率: 122.6836 cm^3
• 极化性: 48.75098 Å^3
• 极化表面积: 50.38 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: 4
• 质子供体: 1
• Log P: 4.24
• LOG S: -5.14
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 3