2-methoxy-4-[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]quinoline

• ChemBase编号: 546647
• 分子式: C27H22N4O2
• 平均质量: 434.48918
• 单一同位素质量: 434.17427596
• SMILES: N1(C(=O)c2c3c(nc(c2)OC)cccc3)C(c2c(c3c([nH]2)cccc3)CC1)c1ncccc1
• Canonical SMILES: COc1nc2ccccc2c(c1)C(=O)N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1
• InChI: InChI=1S/C27H22N4O2/c1-33-24-16-20(18-9-3-4-10-21(18)29-24)27(32)31-15-13-19-17-8-2-5-11-22(17)30-25(19)26(31)23-12-6-7-14-28-23/h2-12,14,16,26,30H,13,15H2,1H3
• InChIKey: WUHOKDMKBZCLGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]quinoline
• IUPAC传统名: 2-methoxy-4-[1-(pyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]quinoline
• 别名: 2-[(2-methoxy-4-quinolinyl)carbonyl]-1-(2-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.143905
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.443548
• LogD (pH = 7.4): 4.448963
• Log P: 4.449033
• 摩尔折射率: 126.1928 cm^3
• 极化性: 50.637066 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.19
• LOG S: -7.0
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 2