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

• ChemBase编号: 316890
• 分子式: C18H24N4O3S2
• 平均质量: 408.53816
• 单一同位素质量: 408.12898265
• SMILES: S(=O)(=O)(NCc1c2c(CN(C(=O)Cc3sccc3)CC2)cnc1C)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNS(=O)(=O)N(C)C)C)Cc1cccs1
• InChI: InChI=1S/C18H24N4O3S2/c1-13-17(11-20-27(24,25)21(2)3)16-6-7-22(12-14(16)10-19-13)18(23)9-15-5-4-8-26-15/h4-5,8,10,20H,6-7,9,11-12H2,1-3H3
• InChIKey: FZMWBTXLHPSPIK-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-(thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(5-{[(dimethylsulfamoyl)amino]methyl}-6-methyl-3,4-dihydro-1H-2,7-naphthyridin-2-yl)-2-(thiophen-2-yl)ethanone
• 别名: N,N-dimethyl-N'-{[3-methyl-7-(2-thienylacetyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}sulfamide

理论计算性质

JChem

• Acid pKa: 10.870188
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.10405955
• LogD (pH = 7.4): 0.27051917
• Log P: 0.27329594
• 摩尔折射率: 106.3142 cm^3
• 极化性: 41.5301 Å^3
• 极化表面积: 82.61 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: 6
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.62
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 4