N-methyl-N-({4-oxo-3H,4H-thieno[3,2-d]pyrimidin-2-yl}methyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 642190
• 分子式: C14H11N5O2S2
• 平均质量: 345.39944
• 单一同位素质量: 345.03541662
• SMILES: c1(nc2n(c1)ccs2)C(=O)N(Cc1nc2c(c(=O)[nH]1)scc2)C
• Canonical SMILES: O=C(c1nc2n(c1)ccs2)N(Cc1nc2ccsc2c(=O)[nH]1)C
• InChI: InChI=1S/C14H11N5O2S2/c1-18(13(21)9-6-19-3-5-23-14(19)16-9)7-10-15-8-2-4-22-11(8)12(20)17-10/h2-6H,7H2,1H3,(H,15,17,20)
• InChIKey: HYFSHARJBPYVQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-({4-oxo-3H,4H-thieno[3,2-d]pyrimidin-2-yl}methyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-methyl-N-({4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl}methyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-methyl-N-[(4-oxo-3,4-dihydrothieno[3,2-d]pyrimidin-2-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 8.967222
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.86450785
• LogD (pH = 7.4): 0.854635
• Log P: 0.86474437
• 摩尔折射率: 99.7329 cm^3
• 极化性: 31.606203 Å^3
• 极化表面积: 79.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.69
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 3