3-({[5-(hydroxymethyl)furan-2-yl]methyl}amino)-N-{imidazo[1,2-a]pyridin-2-ylmethyl}-5-[(propan-2-yl)sulfamoyl]benzamide

• ChemBase编号: 594840
• 分子式: C24H27N5O5S
• 平均质量: 497.56668
• 单一同位素质量: 497.17328999
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2nc3n(c2)cccc3)cc(c1)NCc1oc(cc1)CO)NC(C)C
• Canonical SMILES: OCc1ccc(o1)CNc1cc(cc(c1)S(=O)(=O)NC(C)C)C(=O)NCc1nc2n(c1)cccc2
• InChI: InChI=1S/C24H27N5O5S/c1-16(2)28-35(32,33)22-10-17(9-18(11-22)25-13-20-6-7-21(15-30)34-20)24(31)26-12-19-14-29-8-4-3-5-23(29)27-19/h3-11,14,16,25,28,30H,12-13,15H2,1-2H3,(H,26,31)
• InChIKey: ZVAULJZQONVHOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[5-(hydroxymethyl)furan-2-yl]methyl}amino)-N-{imidazo[1,2-a]pyridin-2-ylmethyl}-5-[(propan-2-yl)sulfamoyl]benzamide
• IUPAC传统名: 3-({[5-(hydroxymethyl)furan-2-yl]methyl}amino)-N-{imidazo[1,2-a]pyridin-2-ylmethyl}-5-(isopropylsulfamoyl)benzamide
• 别名: 3-({[5-(hydroxymethyl)-2-furyl]methyl}amino)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-5-[(isopropylamino)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.938233
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.11729785
• LogD (pH = 7.4): 0.6378417
• Log P: 0.6530498
• 摩尔折射率: 134.1146 cm^3
• 极化性: 50.307972 Å^3
• 极化表面积: 137.97 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 4
• Log P: 1.43
• LOG S: -5.5
• 极化表面积: 137.97 Å^2
• 可自由旋转的化学键: 8