6-ethyl-3-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 677495
• 分子式: C17H16N4OS
• 平均质量: 324.40014
• 单一同位素质量: 324.10448215
• SMILES: c12c(ncn(c1=O)Cc1nc3n(c1)ccc(c3)C)sc(c2)CC
• Canonical SMILES: CCc1sc2c(c1)c(=O)n(cn2)Cc1cn2c(n1)cc(cc2)C
• InChI: InChI=1S/C17H16N4OS/c1-3-13-7-14-16(23-13)18-10-21(17(14)22)9-12-8-20-5-4-11(2)6-15(20)19-12/h4-8,10H,3,9H2,1-2H3
• InChIKey: WZWMCKGCIVGSPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-3-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 6-ethyl-3-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)thieno[2,3-d]pyrimidin-4-one
• 别名: 6-ethyl-3-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8856392
• LogD (pH = 7.4): 2.964371
• Log P: 3.0909553
• 摩尔折射率: 92.6521 cm^3
• 极化性: 33.434826 Å^3
• 极化表面积: 49.97 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: 3
• 质子供体: 0
• Log P: 2.67
• LOG S: -3.85
• 极化表面积: 52.19 Å^2
• 可自由旋转的化学键: 3