2-[1-(2,3-dimethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-5-methylpyrazine

• ChemBase编号: 510786
• 分子式: C25H24N4O3
• 平均质量: 428.48306
• 单一同位素质量: 428.18484065
• SMILES: c12C(N(C(=O)c3ncc(nc3)C)CCc1c1c([nH]2)cccc1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1cnc(cn1)C
• InChI: InChI=1S/C25H24N4O3/c1-15-13-27-20(14-26-15)25(30)29-12-11-17-16-7-4-5-9-19(16)28-22(17)23(29)18-8-6-10-21(31-2)24(18)32-3/h4-10,13-14,23,28H,11-12H2,1-3H3
• InChIKey: BDGIKKUKKALYTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,3-dimethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-5-methylpyrazine
• IUPAC传统名: 2-[1-(2,3-dimethoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-5-methylpyrazine
• 别名: 1-(2,3-dimethoxyphenyl)-2-[(5-methyl-2-pyrazinyl)carbonyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.177821
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6051347
• LogD (pH = 7.4): 2.6051362
• Log P: 2.6051364
• 摩尔折射率: 120.9309 cm^3
• 极化性: 47.35401 Å^3
• 极化表面积: 80.34 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: 5
• 质子供体: 1
• Log P: 2.73
• LOG S: -5.87
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 2