3-(4-fluoro-3-methylphenyl)-6-(4-methyl-1H-imidazole-2-carbonyl)-1-(pyridin-3-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 340263
• 分子式: C26H24FN5O2
• 平均质量: 457.4994632
• 单一同位素质量: 457.19140325
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)c1nc(c[nH]1)C)C2)c1cc(c(cc1)F)C)Cc1cnccc1
• Canonical SMILES: Cc1c[nH]c(n1)C(=O)N1CCc2c(C1)cc(c(=O)n2Cc1cccnc1)c1ccc(c(c1)C)F
• InChI: InChI=1S/C26H24FN5O2/c1-16-10-19(5-6-22(16)27)21-11-20-15-31(26(34)24-29-12-17(2)30-24)9-7-23(20)32(25(21)33)14-18-4-3-8-28-13-18/h3-6,8,10-13H,7,9,14-15H2,1-2H3,(H,29,30)
• InChIKey: UMZSDKDWSTXJIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluoro-3-methylphenyl)-6-(4-methyl-1H-imidazole-2-carbonyl)-1-(pyridin-3-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(4-fluoro-3-methylphenyl)-6-(4-methyl-1H-imidazole-2-carbonyl)-1-(pyridin-3-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(4-fluoro-3-methylphenyl)-6-[(4-methyl-1H-imidazol-2-yl)carbonyl]-1-(3-pyridinylmethyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.234663
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8744395
• LogD (pH = 7.4): 1.9470127
• Log P: 1.9480997
• 摩尔折射率: 128.823 cm^3
• 极化性: 47.38628 Å^3
• 极化表面积: 82.19 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: 1
• Log P: 2.42
• LOG S: -6.12
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 4