1-(5-{[(dimethylsulfamoyl)amino]methyl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl)-2-(3-fluorophenyl)ethan-1-one

• ChemBase编号: 386091
• 分子式: C20H25FN4O3S
• 平均质量: 420.5009032
• 单一同位素质量: 420.1631399
• SMILES: S(=O)(=O)(NCc1c2c(CN(C(=O)Cc3cc(F)ccc3)CC2)cnc1C)N(C)C
• Canonical SMILES: Fc1cccc(c1)CC(=O)N1CCc2c(C1)cnc(c2CNS(=O)(=O)N(C)C)C
• InChI: InChI=1S/C20H25FN4O3S/c1-14-19(12-23-29(27,28)24(2)3)18-7-8-25(13-16(18)11-22-14)20(26)10-15-5-4-6-17(21)9-15/h4-6,9,11,23H,7-8,10,12-13H2,1-3H3
• InChIKey: LDKVGBPCLMFIAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{[(dimethylsulfamoyl)amino]methyl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl)-2-(3-fluorophenyl)ethan-1-one
• IUPAC传统名: 1-(5-{[(dimethylsulfamoyl)amino]methyl}-6-methyl-3,4-dihydro-1H-2,7-naphthyridin-2-yl)-2-(3-fluorophenyl)ethanone
• 别名: N'-({7-[(3-fluorophenyl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-N,N-dimethylsulfamide

理论计算性质

Provided by Chembridge

• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1
• Log P: 3.37
• LOG S: -5.03

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.870188
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3338801
• LogD (pH = 7.4): 0.50033975
• Log P: 0.5031165
• 摩尔折射率: 109.6407 cm^3
• 极化性: 42.535847 Å^3
• 极化表面积: 82.61 Å^2