3-(4-fluoro-3-methylphenyl)-1-methyl-6-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 816770
• 分子式: C26H25FN4O
• 平均质量: 428.5013032
• 单一同位素质量: 428.20123966
• SMILES: c12c(n(c(=O)c(c1)c1cc(c(cc1)F)C)C)CCN(C2)Cc1n(ccc1)c1cnccc1
• Canonical SMILES: Fc1ccc(cc1C)c1cc2CN(CCc2n(c1=O)C)Cc1cccn1c1cccnc1
• InChI: InChI=1S/C26H25FN4O/c1-18-13-19(7-8-24(18)27)23-14-20-16-30(12-9-25(20)29(2)26(23)32)17-22-6-4-11-31(22)21-5-3-10-28-15-21/h3-8,10-11,13-15H,9,12,16-17H2,1-2H3
• InChIKey: QBYRQGARFLTMAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluoro-3-methylphenyl)-1-methyl-6-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(4-fluoro-3-methylphenyl)-1-methyl-6-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(4-fluoro-3-methylphenyl)-1-methyl-6-{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3760747
• LogD (pH = 7.4): 3.0676959
• Log P: 3.3581057
• 摩尔折射率: 136.4877 cm^3
• 极化性: 47.699993 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 4.3
• LOG S: -4.63
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 4