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

• ChemBase编号: 656860
• 分子式: C28H26FN5O2
• 平均质量: 483.5367432
• 单一同位素质量: 483.20705332
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)c1nc(nc(c1)C)C)C2)c1cc(c(cc1)F)C)Cc1cnccc1
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1CCc2c(C1)cc(c(=O)n2Cc1cccnc1)c1ccc(c(c1)C)F
• InChI: InChI=1S/C28H26FN5O2/c1-17-11-21(6-7-24(17)29)23-13-22-16-33(28(36)25-12-18(2)31-19(3)32-25)10-8-26(22)34(27(23)35)15-20-5-4-9-30-14-20/h4-7,9,11-14H,8,10,15-16H2,1-3H3
• InChIKey: NYIDQDUINXRIFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,6-dimethylpyrimidine-4-carbonyl)-3-(4-fluoro-3-methylphenyl)-1-(pyridin-3-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 6-(2,6-dimethylpyrimidine-4-carbonyl)-3-(4-fluoro-3-methylphenyl)-1-(pyridin-3-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 6-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]-3-(4-fluoro-3-methylphenyl)-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): 2.8766816
• LogD (pH = 7.4): 2.9482028
• Log P: 2.9492147
• 摩尔折射率: 137.3077 cm^3
• 极化性: 50.535763 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: 2.83
• LOG S: -5.83
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 4