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

• ChemBase编号: 687785
• 分子式: C23H29N5O4S
• 平均质量: 471.57246
• 单一同位素质量: 471.19402543
• SMILES: S(=O)(=O)(c1cc(cc(C(=O)NCc2nc3n(c2)cccc3)c1)NC1CCOCC1)NC(C)C
• Canonical SMILES: CC(NS(=O)(=O)c1cc(NC2CCOCC2)cc(c1)C(=O)NCc1nc2n(c1)cccc2)C
• InChI: InChI=1S/C23H29N5O4S/c1-16(2)27-33(30,31)21-12-17(11-19(13-21)25-18-6-9-32-10-7-18)23(29)24-14-20-15-28-8-4-3-5-22(28)26-20/h3-5,8,11-13,15-16,18,25,27H,6-7,9-10,14H2,1-2H3,(H,24,29)
• InChIKey: GYMOZWGLOMSQOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.940017
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.14033684
• LogD (pH = 7.4): 0.66165143
• Log P: 0.6768648
• 摩尔折射率: 128.8932 cm^3
• 极化性: 48.69942 Å^3
• 极化表面积: 113.83 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: 7
• 质子供体: 3
• Log P: 1.32
• LOG S: -4.76
• 极化表面积: 113.83 Å^2
• 可自由旋转的化学键: 6