N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetamide

• ChemBase编号: 775293
• 分子式: C14H15N5O2S2
• 平均质量: 349.4312
• 单一同位素质量: 349.06671675
• SMILES: c12n(cc(n1)CCNC(=O)CSc1[nH]c(=O)cc(n1)C)ccs2
• Canonical SMILES: O=C(CSc1nc(C)cc(=O)[nH]1)NCCc1cn2c(n1)scc2
• InChI: InChI=1S/C14H15N5O2S2/c1-9-6-11(20)18-13(16-9)23-8-12(21)15-3-2-10-7-19-4-5-22-14(19)17-10/h4-7H,2-3,8H2,1H3,(H,15,21)(H,16,18,20)
• InChIKey: GXLZYWZJFUAZFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetamide
• IUPAC传统名: N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
• 别名: N-(2-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 8.703144
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.49388123
• LogD (pH = 7.4): 0.49437645
• Log P: 0.51325494
• 摩尔折射率: 102.2834 cm^3
• 极化性: 33.90208 Å^3
• 极化表面积: 87.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.96
• LOG S: -3.42
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 6