3,5-dimethyl-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 594343
• 分子式: C16H16N6O2S2
• 平均质量: 388.46724
• 单一同位素质量: 388.07761578
• SMILES: c12c(sc(c1C)C(=O)NCCc1nc3n(nc(s3)C)c1)ncn(c2=O)C
• Canonical SMILES: Cc1nn2c(s1)nc(c2)CCNC(=O)c1sc2c(c1C)c(=O)n(cn2)C
• InChI: InChI=1S/C16H16N6O2S2/c1-8-11-14(18-7-21(3)15(11)24)26-12(8)13(23)17-5-4-10-6-22-16(19-10)25-9(2)20-22/h6-7H,4-5H2,1-3H3,(H,17,23)
• InChIKey: JQAOANQXPFBZQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 3,5-dimethyl-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 3,5-dimethyl-N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.61143
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5870944
• LogD (pH = 7.4): 1.5904634
• Log P: 1.5905068
• 摩尔折射率: 121.6438 cm^3
• 极化性: 36.110153 Å^3
• 极化表面积: 91.96 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: 6
• 质子供体: 1
• Log P: 0.88
• LOG S: -5.1
• 极化表面积: 94.18 Å^2
• 可自由旋转的化学键: 4