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

• ChemBase编号: 616481
• 分子式: C25H29N5O4S
• 平均质量: 495.59386
• 单一同位素质量: 495.19402543
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2nc3n(c2)cccc3)cc(c1)NCc1oc(cc1)CC)NC(C)C
• Canonical SMILES: CCc1ccc(o1)CNc1cc(cc(c1)S(=O)(=O)NC(C)C)C(=O)NCc1nc2n(c1)cccc2
• InChI: InChI=1S/C25H29N5O4S/c1-4-21-8-9-22(34-21)15-26-19-11-18(12-23(13-19)35(32,33)29-17(2)3)25(31)27-14-20-16-30-10-6-5-7-24(30)28-20/h5-13,16-17,26,29H,4,14-15H2,1-3H3,(H,27,31)
• InChIKey: VLNJZMWOFOWVJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(5-ethylfuran-2-yl)methyl]amino}-N-{imidazo[1,2-a]pyridin-2-ylmethyl}-5-[(propan-2-yl)sulfamoyl]benzamide
• IUPAC传统名: 3-{[(5-ethylfuran-2-yl)methyl]amino}-N-{imidazo[1,2-a]pyridin-2-ylmethyl}-5-(isopropylsulfamoyl)benzamide
• 别名: 3-{[(5-ethyl-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: 9.938305
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.6867303
• LogD (pH = 7.4): 2.2072742
• Log P: 2.2224822
• 摩尔折射率: 137.0949 cm^3
• 极化性: 51.42287 Å^3
• 极化表面积: 117.74 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: 7
• 质子供体: 3
• Log P: 3.34
• LOG S: -6.61
• 极化表面积: 117.74 Å^2
• 可自由旋转的化学键: 7