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

• ChemBase编号: 826093
• 分子式: C27H23FN4
• 平均质量: 422.4967232
• 单一同位素质量: 422.19067498
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1nc(ccc1)C)Cc1nc2c(cc(cc2)F)cc1
• Canonical SMILES: Cc1cccc(n1)C1N(CCc2c1[nH]c1c2cccc1)Cc1ccc2c(n1)ccc(c2)F
• InChI: InChI=1S/C27H23FN4/c1-17-5-4-8-25(29-17)27-26-22(21-6-2-3-7-24(21)31-26)13-14-32(27)16-20-11-9-18-15-19(28)10-12-23(18)30-20/h2-12,15,27,31H,13-14,16H2,1H3
• InChIKey: OJLUZPQSLDFQCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-{[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}quinoline
• IUPAC传统名: 6-fluoro-2-{[1-(6-methylpyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}quinoline
• 别名: 2-[(6-fluoro-2-quinolinyl)methyl]-1-(6-methyl-2-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.237535
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.93457
• LogD (pH = 7.4): 5.010141
• Log P: 5.0111947
• 摩尔折射率: 123.3727 cm^3
• 极化性: 50.008274 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.67
• LOG S: -6.56
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3