3-(2-fluorophenyl)-6-{imidazo[1,2-a]pyridine-2-carbonyl}-1-(pyridin-4-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 550802
• 分子式: C28H22FN5O2
• 平均质量: 479.5049832
• 单一同位素质量: 479.17575319
• SMILES: c1(nc2n(c1)cccc2)C(=O)N1Cc2c(n(c(=O)c(c2)c2c(F)cccc2)Cc2ccncc2)CC1
• Canonical SMILES: O=C(c1nc2n(c1)cccc2)N1CCc2c(C1)cc(c(=O)n2Cc1ccncc1)c1ccccc1F
• InChI: InChI=1S/C28H22FN5O2/c29-23-6-2-1-5-21(23)22-15-20-17-33(28(36)24-18-32-13-4-3-7-26(32)31-24)14-10-25(20)34(27(22)35)16-19-8-11-30-12-9-19/h1-9,11-13,15,18H,10,14,16-17H2
• InChIKey: OFJONYZVMCKRJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-6-{imidazo[1,2-a]pyridine-2-carbonyl}-1-(pyridin-4-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(2-fluorophenyl)-6-{imidazo[1,2-a]pyridine-2-carbonyl}-1-(pyridin-4-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(2-fluorophenyl)-6-(imidazo[1,2-a]pyridin-2-ylcarbonyl)-1-(4-pyridinylmethyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1024315
• LogD (pH = 7.4): 2.214713
• Log P: 2.2163873
• 摩尔折射率: 136.2647 cm^3
• 极化性: 49.986534 Å^3
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.79
• LOG S: -5.58
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 4