3-{[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]amino}-N-{imidazo[1,2-a]pyridin-2-ylmethyl}-5-[(propan-2-yl)sulfamoyl]benzamide

• ChemBase编号: 645726
• 分子式: C24H29N7O3S
• 平均质量: 495.59716
• 单一同位素质量: 495.20525882
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2nc3n(c2)cccc3)cc(c1)NCc1c(nn(c1)C)C)NC(C)C
• Canonical SMILES: Cn1cc(c(n1)C)CNc1cc(cc(c1)S(=O)(=O)NC(C)C)C(=O)NCc1nc2n(c1)cccc2
• InChI: InChI=1S/C24H29N7O3S/c1-16(2)29-35(33,34)22-10-18(9-20(11-22)25-12-19-14-30(4)28-17(19)3)24(32)26-13-21-15-31-8-6-5-7-23(31)27-21/h5-11,14-16,25,29H,12-13H2,1-4H3,(H,26,32)
• InChIKey: IGLSMRCTWHNPJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]amino}-N-{imidazo[1,2-a]pyridin-2-ylmethyl}-5-[(propan-2-yl)sulfamoyl]benzamide
• IUPAC传统名: 3-{[(1,3-dimethylpyrazol-4-yl)methyl]amino}-N-{imidazo[1,2-a]pyridin-2-ylmethyl}-5-(isopropylsulfamoyl)benzamide
• 别名: 3-{[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]amino}-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-5-[(isopropylamino)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.939336
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.46286666
• LogD (pH = 7.4): 0.9841671
• Log P: 0.9993821
• 摩尔折射率: 148.5252 cm^3
• 极化性: 51.28605 Å^3
• 极化表面积: 122.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 3
• Log P: 1.63
• LOG S: -6.44
• 极化表面积: 122.42 Å^2
• 可自由旋转的化学键: 7