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

• ChemBase编号: 582095
• 分子式: C25H31N5O3S
• 平均质量: 481.61034
• 单一同位素质量: 481.21476088
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2nc3n(c2)cccc3)cc(c1)NCC1CC=CCC1)NC(C)C
• Canonical SMILES: CC(NS(=O)(=O)c1cc(NCC2CCC=CC2)cc(c1)C(=O)NCc1nc2n(c1)cccc2)C
• InChI: InChI=1S/C25H31N5O3S/c1-18(2)29-34(32,33)23-13-20(12-21(14-23)26-15-19-8-4-3-5-9-19)25(31)27-16-22-17-30-11-7-6-10-24(30)28-22/h3-4,6-7,10-14,17-19,26,29H,5,8-9,15-16H2,1-2H3,(H,27,31)
• InChIKey: SDXLYWGLUSIOIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.941714
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.9305624
• LogD (pH = 7.4): 2.452819
• Log P: 2.4680402
• 摩尔折射率: 137.2793 cm^3
• 极化性: 51.41597 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: 3.85
• LOG S: -6.5
• 极化表面积: 104.6 Å^2
• 可自由旋转的化学键: 7