3-[1-(2,3-dimethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-2-methylpyridine

• ChemBase编号: 501016
• 分子式: C26H25N3O3
• 平均质量: 427.495
• 单一同位素质量: 427.18959168
• SMILES: N1(C(c2c(c3c([nH]2)cccc3)CC1)c1c(c(OC)ccc1)OC)C(=O)c1c(nccc1)C
• Canonical SMILES: COc1c(OC)cccc1C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1cccnc1C
• InChI: InChI=1S/C26H25N3O3/c1-16-17(10-7-14-27-16)26(30)29-15-13-19-18-8-4-5-11-21(18)28-23(19)24(29)20-9-6-12-22(31-2)25(20)32-3/h4-12,14,24,28H,13,15H2,1-3H3
• InChIKey: VSPMVSANHNSAGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,3-dimethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-2-methylpyridine
• IUPAC传统名: 3-[1-(2,3-dimethoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-2-methylpyridine
• 别名: 1-(2,3-dimethoxyphenyl)-2-[(2-methyl-3-pyridinyl)carbonyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.177842
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3928864
• LogD (pH = 7.4): 3.4363725
• Log P: 3.4369583
• 摩尔折射率: 123.4598 cm^3
• 极化性: 48.25167 Å^3
• 极化表面积: 67.45 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: 4
• 质子供体: 1
• Log P: 3.68
• LOG S: -6.22
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 2