3-(2,4-difluorophenyl)-1-[2-(dimethylamino)ethyl]-6-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 648802
• 分子式: C23H27F2N5O
• 平均质量: 427.4901864
• 单一同位素质量: 427.21836695
• SMILES: c1(c(=O)n(c2c(c1)CN(Cc1cn(nc1)C)CC2)CCN(C)C)c1c(cc(cc1)F)F
• Canonical SMILES: CN(CCn1c2CCN(Cc2cc(c1=O)c1ccc(cc1F)F)Cc1cnn(c1)C)C
• InChI: InChI=1S/C23H27F2N5O/c1-27(2)8-9-30-22-6-7-29(14-16-12-26-28(3)13-16)15-17(22)10-20(23(30)31)19-5-4-18(24)11-21(19)25/h4-5,10-13H,6-9,14-15H2,1-3H3
• InChIKey: XYRHWJSVGNKGEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,4-difluorophenyl)-1-[2-(dimethylamino)ethyl]-6-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(2,4-difluorophenyl)-1-[2-(dimethylamino)ethyl]-6-[(1-methylpyrazol-4-yl)methyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(2,4-difluorophenyl)-1-[2-(dimethylamino)ethyl]-6-[(1-methyl-1H-pyrazol-4-yl)methyl]-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): -2.3530877
• LogD (pH = 7.4): 0.6878908
• Log P: 1.7700435
• 摩尔折射率: 131.1124 cm^3
• 极化性: 44.151005 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.75
• LOG S: -2.62
• 极化表面积: 46.3 Å^2
• 可自由旋转的化学键: 5