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

• ChemBase编号: 716505
• 分子式: C26H35N5O3S
• 平均质量: 497.6528
• 单一同位素质量: 497.24606101
• SMILES: S(=O)(=O)(c1cc(NC2CC(CCC2)(C)C)cc(C(=O)NCc2nc3n(c2)cccc3)c1)NC(C)C
• Canonical SMILES: CC(NS(=O)(=O)c1cc(NC2CCCC(C2)(C)C)cc(c1)C(=O)NCc1nc2n(c1)cccc2)C
• InChI: InChI=1S/C26H35N5O3S/c1-18(2)30-35(33,34)23-13-19(12-21(14-23)28-20-8-7-10-26(3,4)15-20)25(32)27-16-22-17-31-11-6-5-9-24(31)29-22/h5-6,9,11-14,17-18,20,28,30H,7-8,10,15-16H2,1-4H3,(H,27,32)
• InChIKey: UXPPUOBVYYJQPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.940096
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.564715
• LogD (pH = 7.4): 3.0867925
• Log P: 3.1020155
• 摩尔折射率: 140.4556 cm^3
• 极化性: 53.498188 Å^3
• 极化表面积: 104.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 4.76
• LOG S: -6.08
• 极化表面积: 104.6 Å^2
• 可自由旋转的化学键: 6