N-(4,6-dimethylpyrimidin-2-yl)-4-({[(1Z)-7-[(8Z)-8-[({4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl}amino)methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-(propan-2-yl)-7,8-dihydronaphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-(propan-2-yl)-1,2-dihydronaphthalen-1-ylidene]methyl}amino)benzene-1-sulfonamide

• ChemBase编号: 190496
• 分子式: C54H54N8O10S2
• 平均质量: 1039.18416
• 单一同位素质量: 1038.34043197
• SMILES: C\1(=C\Nc2ccc(S(=O)(=O)Nc3nc(cc(n3)C)C)cc2)/c2c(C(=C(C1=O)O)C(C)C)cc(c(c1c(c3/C(=C/Nc4ccc(S(=O)(=O)Nc5nc(cc(n5)C)C)cc4)/C(=O)C(=C(c3cc1C)C(C)C)O)O)c2O)C
• Canonical SMILES: Cc1cc(C)nc(n1)NS(=O)(=O)c1ccc(cc1)N/C=C/1\C(=O)C(=C(c2c1c(O)c(c(c2)C)c1c(C)cc2c(c1O)/C(=C/Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C)/C(=O)C(=C2C(C)C)O)C(C)C)O
• InChI: InChI=1S/C54H54N8O10S2/c1-25(2)41-37-19-27(5)43(49(65)45(37)39(47(63)51(41)67)23-55-33-11-15-35(16-12-33)73(69,70)61-53-57-29(7)21-30(8)58-53)44-28(6)20-38-42(26(3)4)52(68)48(64)40(46(38)50(44)66)24-56-34-13-17-36(18-14-34)74(71,72)62-54-59-31(9)22-32(10)60-54/h11-26,55-56,65-68H,1-10H3,(H,57,58,61)(H,59,60,62)/b39-23-,40-24-
• InChIKey: ONTAXDQNWUZEDV-XCKRHRGHSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,6-dimethylpyrimidin-2-yl)-4-({[(1Z)-7-[(8Z)-8-[({4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl}amino)methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-(propan-2-yl)-7,8-dihydronaphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-(propan-2-yl)-1,2-dihydronaphthalen-1-ylidene]methyl}amino)benzene-1-sulfonamide
• IUPAC传统名: N-(4,6-dimethylpyrimidin-2-yl)-4-({[(1Z)-7-[(8Z)-8-[({4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl}amino)methylidene]-1,6-dihydroxy-5-isopropyl-3-methyl-7-oxonaphthalen-2-yl]-3,8-dihydroxy-4-isopropyl-6-methyl-2-oxonaphthalen-1-ylidene]methyl}amino)benzenesulfonamide

登记号

• PubChem SID: 164246406
• PubChem CID: 12646199

理论计算性质

• Acid pKa: 6.6067643
• 质子受体: 16
• 质子供体: 8
• LogD (pH = 5.5): 7.6210237
• LogD (pH = 7.4): 6.4468613
• Log P: 7.651176
• 摩尔折射率: 288.4134 cm^3
• 极化性: 109.40141 Å^3
• 极化表面积: 283.02 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds