N-(1-hydroxybutan-2-yl)-2-{imidazo[1,2-a]pyridin-3-yl}-N-[(5-methylthiophen-2-yl)methyl]acetamide

• ChemBase编号: 679640
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: n12c(CC(=O)N(Cc3sc(cc3)C)C(CO)CC)cnc1cccc2
• Canonical SMILES: CCC(N(C(=O)Cc1cnc2n1cccc2)Cc1ccc(s1)C)CO
• InChI: InChI=1S/C19H23N3O2S/c1-3-15(13-23)22(12-17-8-7-14(2)25-17)19(24)10-16-11-20-18-6-4-5-9-21(16)18/h4-9,11,15,23H,3,10,12-13H2,1-2H3
• InChIKey: BBWMJTUNACCHMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-2-{imidazo[1,2-a]pyridin-3-yl}-N-[(5-methylthiophen-2-yl)methyl]acetamide
• IUPAC传统名: N-(1-hydroxybutan-2-yl)-2-{imidazo[1,2-a]pyridin-3-yl}-N-[(5-methylthiophen-2-yl)methyl]acetamide
• 别名: N-[1-(hydroxymethyl)propyl]-2-imidazo[1,2-a]pyridin-3-yl-N-[(5-methyl-2-thienyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.0943
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8128551
• LogD (pH = 7.4): 2.4598281
• Log P: 2.489919
• 摩尔折射率: 100.531 cm^3
• 极化性: 38.01487 Å^3
• 极化表面积: 57.84 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: 3
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.87
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 7