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

• ChemBase编号: 649606
• 分子式: C22H25FN4OS
• 平均质量: 412.5235032
• 单一同位素质量: 412.17331066
• SMILES: c12c(n(c(=O)c(c1)c1cc(c(cc1)F)C)C)CCN(C2)Cc1sc(nc1)N(C)C
• Canonical SMILES: CN(c1ncc(s1)CN1CCc2c(C1)cc(c(=O)n2C)c1ccc(c(c1)C)F)C
• InChI: InChI=1S/C22H25FN4OS/c1-14-9-15(5-6-19(14)23)18-10-16-12-27(8-7-20(16)26(4)21(18)28)13-17-11-24-22(29-17)25(2)3/h5-6,9-11H,7-8,12-13H2,1-4H3
• InChIKey: NESFNJPDZZWWEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-3-(4-fluoro-3-methylphenyl)-1-methyl-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 6-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-3-(4-fluoro-3-methylphenyl)-1-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 6-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-3-(4-fluoro-3-methylphenyl)-1-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): 1.6734232
• LogD (pH = 7.4): 3.1017556
• Log P: 3.2777846
• 摩尔折射率: 117.9091 cm^3
• 极化性: 43.219444 Å^3
• 极化表面积: 39.68 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: 3
• 质子供体: 0
• Log P: 3.66
• LOG S: -4.48
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3