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

• ChemBase编号: 754262
• 分子式: C17H19N3OS
• 平均质量: 313.41726
• 单一同位素质量: 313.12488324
• SMILES: c12n(c(CC(=O)N(C(c3sccc3)C)C)cn1)cccc2C
• Canonical SMILES: O=C(N(C(c1cccs1)C)C)Cc1cnc2n1cccc2C
• InChI: InChI=1S/C17H19N3OS/c1-12-6-4-8-20-14(11-18-17(12)20)10-16(21)19(3)13(2)15-7-5-9-22-15/h4-9,11,13H,10H2,1-3H3
• InChIKey: VWZJDLDHXOMRAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{8-methylimidazo[1,2-a]pyridin-3-yl}-N-[1-(thiophen-2-yl)ethyl]acetamide
• IUPAC传统名: N-methyl-2-{8-methylimidazo[1,2-a]pyridin-3-yl}-N-[1-(thiophen-2-yl)ethyl]acetamide
• 别名: N-methyl-2-(8-methylimidazo[1,2-a]pyridin-3-yl)-N-[1-(2-thienyl)ethyl]acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7307868
• LogD (pH = 7.4): 2.473763
• Log P: 2.5250592
• 摩尔折射率: 89.6996 cm^3
• 极化性: 33.7071 Å^3
• 极化表面积: 37.61 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: 2
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.53
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 4