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

• ChemBase编号: 636831
• 分子式: C23H29N5O3S
• 平均质量: 455.57306
• 单一同位素质量: 455.19911081
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2nc3n(c2)cccc3)cc(c1)NCC=C(C)C)NC(C)C
• Canonical SMILES: CC(=CCNc1cc(cc(c1)S(=O)(=O)NC(C)C)C(=O)NCc1nc2n(c1)cccc2)C
• InChI: InChI=1S/C23H29N5O3S/c1-16(2)8-9-24-19-11-18(12-21(13-19)32(30,31)27-17(3)4)23(29)25-14-20-15-28-10-6-5-7-22(28)26-20/h5-8,10-13,15,17,24,27H,9,14H2,1-4H3,(H,25,29)
• InChIKey: HSGBZKZTMSTGSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.939713
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.5407834
• LogD (pH = 7.4): 2.0617156
• Log P: 2.0769248
• 摩尔折射率: 129.5359 cm^3
• 极化性: 48.46264 Å^3
• 极化表面积: 104.6 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: 6
• 质子供体: 3
• Log P: 3.55
• LOG S: -5.96
• 极化表面积: 104.6 Å^2
• 可自由旋转的化学键: 7