2-methyl-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}imidazo[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 661893
• 分子式: C16H14N6O2S
• 平均质量: 354.38636
• 单一同位素质量: 354.08989472
• SMILES: c1(n2c(nc1C)nccc2)C(=O)NCc1nc(no1)Cc1sccc1
• Canonical SMILES: O=C(c1c(C)nc2n1cccn2)NCc1onc(n1)Cc1cccs1
• InChI: InChI=1S/C16H14N6O2S/c1-10-14(22-6-3-5-17-16(22)19-10)15(23)18-9-13-20-12(21-24-13)8-11-4-2-7-25-11/h2-7H,8-9H2,1H3,(H,18,23)
• InChIKey: CGFANZNIOHSEGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}imidazo[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: 2-methyl-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}imidazo[1,2-a]pyrimidine-3-carboxamide
• 别名: 2-methyl-N-{[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]methyl}imidazo[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.327029
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0811434
• LogD (pH = 7.4): 1.0812209
• Log P: 1.0812218
• 摩尔折射率: 94.0256 cm^3
• 极化性: 33.689606 Å^3
• 极化表面积: 98.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.71
• 极化表面积: 98.21 Å^2
• 可自由旋转的化学键: 5