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

• ChemBase编号: 338007
• 分子式: C27H24FN5O2
• 平均质量: 469.5101632
• 单一同位素质量: 469.19140325
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)c1ncc(nc1)C)C2)c1cc(c(cc1)F)C)Cc1cnccc1
• Canonical SMILES: Cc1cnc(cn1)C(=O)N1CCc2c(C1)cc(c(=O)n2Cc1cccnc1)c1ccc(c(c1)C)F
• InChI: InChI=1S/C27H24FN5O2/c1-17-10-20(5-6-23(17)28)22-11-21-16-32(27(35)24-14-30-18(2)12-31-24)9-7-25(21)33(26(22)34)15-19-4-3-8-29-13-19/h3-6,8,10-14H,7,9,15-16H2,1-2H3
• InChIKey: HYDFWKOSWCUJNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5676591
• LogD (pH = 7.4): 1.638527
• Log P: 1.6395304
• 摩尔折射率: 131.7052 cm^3
• 极化性: 48.7722 Å^3
• 极化表面积: 79.29 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: 2.33
• LOG S: -5.43
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 4