6-[2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carbonyl]-5,6,7,8-tetrahydro-1,6-naphthyridine

• ChemBase编号: 383330
• 分子式: C22H17FN4O
• 平均质量: 372.3949832
• 单一同位素质量: 372.1386394
• SMILES: c1(C(=O)N2Cc3c(CC2)nccc3)cn2c(nc(c2)c2ccc(cc2)F)cc1
• Canonical SMILES: Fc1ccc(cc1)c1cn2c(n1)ccc(c2)C(=O)N1CCc2c(C1)cccn2
• InChI: InChI=1S/C22H17FN4O/c23-18-6-3-15(4-7-18)20-14-27-13-17(5-8-21(27)25-20)22(28)26-11-9-19-16(12-26)2-1-10-24-19/h1-8,10,13-14H,9,11-12H2
• InChIKey: NCQMCUCZGCAUFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carbonyl]-5,6,7,8-tetrahydro-1,6-naphthyridine
• IUPAC传统名: 6-[2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carbonyl]-7,8-dihydro-5H-1,6-naphthyridine
• 别名: 6-{[2-(4-fluorophenyl)imidazo[1,2-a]pyridin-6-yl]carbonyl}-5,6,7,8-tetrahydro-1,6-naphthyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.598811
• LogD (pH = 7.4): 2.8065336
• Log P: 2.809832
• 摩尔折射率: 104.9763 cm^3
• 极化性: 40.200943 Å^3
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.76
• LOG S: -2.12
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 2