6-ethyl-3-{imidazo[1,2-a]pyridin-2-ylmethyl}-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 343658
• 分子式: C16H14N4OS
• 平均质量: 310.37356
• 单一同位素质量: 310.08883209
• SMILES: c12c(ncn(c1=O)Cc1nc3n(c1)cccc3)sc(c2)CC
• Canonical SMILES: CCc1sc2c(c1)c(=O)n(cn2)Cc1nc2n(c1)cccc2
• InChI: InChI=1S/C16H14N4OS/c1-2-12-7-13-15(22-12)17-10-20(16(13)21)9-11-8-19-6-4-3-5-14(19)18-11/h3-8,10H,2,9H2,1H3
• InChIKey: MMGLNUZYEBWQJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-3-{imidazo[1,2-a]pyridin-2-ylmethyl}-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 6-ethyl-3-{imidazo[1,2-a]pyridin-2-ylmethyl}thieno[2,3-d]pyrimidin-4-one
• 别名: 6-ethyl-3-(imidazo[1,2-a]pyridin-2-ylmethyl)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): 1.387417
• LogD (pH = 7.4): 2.4580173
• Log P: 2.577534
• 摩尔折射率: 87.6109 cm^3
• 极化性: 31.674343 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: 2.17
• LOG S: -3.32
• 极化表面积: 52.19 Å^2
• 可自由旋转的化学键: 3