3-(4-fluoro-3-methylphenyl)-1-methyl-6-[(2-methyl-1H-imidazol-4-yl)methyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 626475
• 分子式: C21H23FN4O
• 平均质量: 366.4319232
• 单一同位素质量: 366.1855896
• SMILES: c12c(n(c(=O)c(c1)c1cc(c(cc1)F)C)C)CCN(C2)Cc1nc([nH]c1)C
• Canonical SMILES: Fc1ccc(cc1C)c1cc2CN(CCc2n(c1=O)C)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C21H23FN4O/c1-13-8-15(4-5-19(13)22)18-9-16-11-26(12-17-10-23-14(2)24-17)7-6-20(16)25(3)21(18)27/h4-5,8-10H,6-7,11-12H2,1-3H3,(H,23,24)
• InChIKey: UNDMEZDJYXPXID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluoro-3-methylphenyl)-1-methyl-6-[(2-methyl-1H-imidazol-4-yl)methyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(4-fluoro-3-methylphenyl)-1-methyl-6-[(2-methyl-1H-imidazol-4-yl)methyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(4-fluoro-3-methylphenyl)-1-methyl-6-[(2-methyl-1H-imidazol-4-yl)methyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.442453
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.46631068
• LogD (pH = 7.4): 1.6422298
• Log P: 1.780325
• 摩尔折射率: 105.888 cm^3
• 极化性: 39.19355 Å^3

Provided by Chembridge

• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.41