N-[(4-methanesulfonylmorpholin-2-yl)methyl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide

• ChemBase编号: 334446
• 分子式: C16H22N4O4S
• 平均质量: 366.43528
• 单一同位素质量: 366.1361762
• SMILES: S(=O)(=O)(N1CC(OCC1)CNC(=O)Cc1n2c(nc1)c(ccc2)C)C
• Canonical SMILES: O=C(Cc1cnc2n1cccc2C)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C16H22N4O4S/c1-12-4-3-5-20-13(9-18-16(12)20)8-15(21)17-10-14-11-19(6-7-24-14)25(2,22)23/h3-5,9,14H,6-8,10-11H2,1-2H3,(H,17,21)
• InChIKey: PSVRZIUMKGXERO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide
• IUPAC传统名: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide
• 别名: 2-(8-methylimidazo[1,2-a]pyridin-3-yl)-N-{[4-(methylsulfonyl)morpholin-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.068527
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9650103
• LogD (pH = 7.4): -1.2220073
• Log P: -1.170702
• 摩尔折射率: 93.5176 cm^3
• 极化性: 36.35102 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.61
• LOG S: -2.66
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4