methyl 3-(5-{[(dimethylsulfamoyl)amino]methyl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine-2-carbonyl)benzoate

• ChemBase编号: 355875
• 分子式: C21H26N4O5S
• 平均质量: 446.51994
• 单一同位素质量: 446.16239095
• SMILES: S(=O)(=O)(NCc1c2c(CN(C(=O)c3cc(C(=O)OC)ccc3)CC2)cnc1C)N(C)C
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)N1CCc2c(C1)cnc(c2CNS(=O)(=O)N(C)C)C
• InChI: InChI=1S/C21H26N4O5S/c1-14-19(12-23-31(28,29)24(2)3)18-8-9-25(13-17(18)11-22-14)20(26)15-6-5-7-16(10-15)21(27)30-4/h5-7,10-11,23H,8-9,12-13H2,1-4H3
• InChIKey: DSLSCTIEXDYRHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(5-{[(dimethylsulfamoyl)amino]methyl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine-2-carbonyl)benzoate
• IUPAC传统名: methyl 3-(5-{[(dimethylsulfamoyl)amino]methyl}-6-methyl-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl)benzoate
• 别名: methyl 3-{[5-({[(dimethylamino)sulfonyl]amino}methyl)-6-methyl-3,4-dihydro-2,7-naphthyridin-2(1H)-yl]carbonyl}benzoate

理论计算性质

JChem

• Acid pKa: 10.870175
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.21451351
• LogD (pH = 7.4): 0.38094983
• Log P: 0.38372615
• 摩尔折射率: 117.3982 cm^3
• 极化性: 45.249756 Å^3
• 极化表面积: 108.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.04
• LOG S: -5.23
• 极化表面积: 108.91 Å^2
• 可自由旋转的化学键: 4