N-{imidazo[1,2-a]pyridin-2-ylmethyl}-3-{[(2E)-4-methylpent-2-en-1-yl]amino}-5-[(propan-2-yl)sulfamoyl]benzamide

• ChemBase编号: 630582
• 分子式: C24H31N5O3S
• 平均质量: 469.59964
• 单一同位素质量: 469.21476088
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2nc3n(c2)cccc3)cc(c1)NC/C=C/C(C)C)NC(C)C
• Canonical SMILES: CC(/C=C/CNc1cc(cc(c1)S(=O)(=O)NC(C)C)C(=O)NCc1nc2n(c1)cccc2)C
• InChI: InChI=1S/C24H31N5O3S/c1-17(2)8-7-10-25-20-12-19(13-22(14-20)33(31,32)28-18(3)4)24(30)26-15-21-16-29-11-6-5-9-23(29)27-21/h5-9,11-14,16-18,25,28H,10,15H2,1-4H3,(H,26,30)/b8-7+
• InChIKey: XUHCRXJIMUTKRZ-BQYQJAHWSA-N

名称和登记号

名称

• IUPAC标准名: N-{imidazo[1,2-a]pyridin-2-ylmethyl}-3-{[(2E)-4-methylpent-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-{[(2E)-4-methylpent-2-en-1-yl]amino}benzamide
• 别名: N-(imidazo[1,2-a]pyridin-2-ylmethyl)-3-[(isopropylamino)sulfonyl]-5-{[(2E)-4-methyl-2-penten-1-yl]amino}benzamide

理论计算性质

JChem

• Acid pKa: 9.939717
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.029054
• LogD (pH = 7.4): 2.5499425
• Log P: 2.5651512
• 摩尔折射率: 134.4035 cm^3
• 极化性: 50.301247 Å^3
• 极化表面积: 104.6 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: 6
• 质子供体: 3
• Log P: 4.08
• LOG S: -6.57
• 极化表面积: 104.6 Å^2
• 可自由旋转的化学键: 7