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

• ChemBase编号: 754412
• 分子式: C23H27N7O3S
• 平均质量: 481.57058
• 单一同位素质量: 481.18960876
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2nc3n(c2)cccc3)cc(c1)NCc1cn(nc1)C)NC(C)C
• Canonical SMILES: Cn1ncc(c1)CNc1cc(cc(c1)S(=O)(=O)NC(C)C)C(=O)NCc1nc2n(c1)cccc2
• InChI: InChI=1S/C23H27N7O3S/c1-16(2)28-34(32,33)21-9-18(8-19(10-21)24-11-17-12-26-29(3)14-17)23(31)25-13-20-15-30-7-5-4-6-22(30)27-20/h4-10,12,14-16,24,28H,11,13H2,1-3H3,(H,25,31)
• InChIKey: BTFOXHDEJDCEPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.939342
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.332123
• LogD (pH = 7.4): 0.85280484
• Log P: 0.8680119
• 摩尔折射率: 143.9337 cm^3
• 极化性: 49.528957 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: 1.41
• LOG S: -5.99
• 极化表面积: 122.42 Å^2
• 可自由旋转的化学键: 7