1-(2-fluoro-4-methoxyphenyl)-2-{imidazo[1,2-a]pyridine-2-carbonyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase编号: 483327
• 分子式: C26H21FN4O2
• 平均质量: 440.4689432
• 单一同位素质量: 440.16485415
• SMILES: c1(nc2n(c1)cccc2)C(=O)N1C(c2c(c3c([nH]2)cccc3)CC1)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1cn2c(n1)cccc2
• InChI: InChI=1S/C26H21FN4O2/c1-33-16-9-10-19(20(27)14-16)25-24-18(17-6-2-3-7-21(17)29-24)11-13-31(25)26(32)22-15-30-12-5-4-8-23(30)28-22/h2-10,12,14-15,25,29H,11,13H2,1H3
• InChIKey: SFMPCCNUSQTTCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluoro-4-methoxyphenyl)-2-{imidazo[1,2-a]pyridine-2-carbonyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC传统名: 1-(2-fluoro-4-methoxyphenyl)-2-{imidazo[1,2-a]pyridine-2-carbonyl}-1H,3H,4H,9H-pyrido[3,4-b]indole
• 别名: 1-(2-fluoro-4-methoxyphenyl)-2-(imidazo[1,2-a]pyridin-2-ylcarbonyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.177659
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9913247
• LogD (pH = 7.4): 3.9957314
• Log P: 3.9957879
• 摩尔折射率: 124.2848 cm^3
• 极化性: 47.4673 Å^3
• 极化表面积: 62.63 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: 4.24
• LOG S: -6.71
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 2