3-(2-fluorophenyl)-6-(2-methyl-1,3-thiazole-4-carbonyl)-1-(pyridin-4-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 341936
• 分子式: C25H21FN4O2S
• 平均质量: 460.5232432
• 单一同位素质量: 460.13692515
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)c1nc(sc1)C)C2)c1c(F)cccc1)Cc1ccncc1
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCc2c(C1)cc(c(=O)n2Cc1ccncc1)c1ccccc1F
• InChI: InChI=1S/C25H21FN4O2S/c1-16-28-22(15-33-16)25(32)29-11-8-23-18(14-29)12-20(19-4-2-3-5-21(19)26)24(31)30(23)13-17-6-9-27-10-7-17/h2-7,9-10,12,15H,8,11,13-14H2,1H3
• InChIKey: ISIJHIVTQWYPRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-6-(2-methyl-1,3-thiazole-4-carbonyl)-1-(pyridin-4-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(2-fluorophenyl)-6-(2-methyl-1,3-thiazole-4-carbonyl)-1-(pyridin-4-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(2-fluorophenyl)-6-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-1-(4-pyridinylmethyl)-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): 2.102462
• LogD (pH = 7.4): 2.2103238
• Log P: 2.2119412
• 摩尔折射率: 126.0354 cm^3
• 极化性: 46.600048 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: 2.61
• LOG S: -4.99
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 4