1-(2,3-dimethoxyphenyl)-N-(pyridin-3-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase编号: 205113
• 分子式: C26H22N4O3
• 平均质量: 438.47788
• 单一同位素质量: 438.16919058
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCc1cnccc1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1cccc(c1OC)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C26H22N4O3/c1-32-22-11-5-9-18(25(22)33-2)23-24-19(17-8-3-4-10-20(17)29-24)13-21(30-23)26(31)28-15-16-7-6-12-27-14-16/h3-14,29H,15H2,1-2H3,(H,28,31)
• InChIKey: IEDRAVGYWALGLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dimethoxyphenyl)-N-(pyridin-3-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC传统名: 1-(2,3-dimethoxyphenyl)-N-(pyridin-3-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxamide

登记号

• PubChem SID: 164261023
• PubChem CID: 5575603

理论计算性质

• Acid pKa: 12.164727
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4853854
• LogD (pH = 7.4): 3.5568936
• Log P: 3.5579138
• 摩尔折射率: 125.0647 cm^3
• 极化性: 51.58867 Å^3
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds