3-(2,4-difluorophenyl)-1-[2-(dimethylamino)ethyl]-6-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 582701
• 分子式: C25H30F2N4OS
• 平均质量: 472.5937064
• 单一同位素质量: 472.21083904
• SMILES: c1(c(=O)n(c2c(c1)CN(Cc1nc(cs1)C(C)C)CC2)CCN(C)C)c1c(cc(cc1)F)F
• Canonical SMILES: CN(CCn1c2CCN(Cc2cc(c1=O)c1ccc(cc1F)F)Cc1scc(n1)C(C)C)C
• InChI: InChI=1S/C25H30F2N4OS/c1-16(2)22-15-33-24(28-22)14-30-8-7-23-17(13-30)11-20(19-6-5-18(26)12-21(19)27)25(32)31(23)10-9-29(3)4/h5-6,11-12,15-16H,7-10,13-14H2,1-4H3
• InChIKey: WYCPZODLOSGTKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,4-difluorophenyl)-1-[2-(dimethylamino)ethyl]-6-{[4-(propan-2-yl)-1,3-thiazol-2-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-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(2,4-difluorophenyl)-1-[2-(dimethylamino)ethyl]-6-[(4-isopropyl-1,3-thiazol-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.041593835
• LogD (pH = 7.4): 2.453961
• Log P: 3.449035
• 摩尔折射率: 130.5373 cm^3
• 极化性: 48.80414 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.41
• LOG S: -3.61
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5