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

• ChemBase编号: 625104
• 分子式: C15H12N4OS
• 平均质量: 296.34698
• 单一同位素质量: 296.07318202
• SMILES: c12c(ncn(c1=O)Cc1nc3n(c1)cccc3)sc(c2)C
• Canonical SMILES: Cc1sc2c(c1)c(=O)n(cn2)Cc1nc2n(c1)cccc2
• InChI: InChI=1S/C15H12N4OS/c1-10-6-12-14(21-10)16-9-19(15(12)20)8-11-7-18-5-3-2-4-13(18)17-11/h2-7,9H,8H2,1H3
• InChIKey: RLOSKCSRPMSXLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{imidazo[1,2-a]pyridin-2-ylmethyl}-6-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 3-{imidazo[1,2-a]pyridin-2-ylmethyl}-6-methylthieno[2,3-d]pyrimidin-4-one
• 别名: 3-(imidazo[1,2-a]pyridin-2-ylmethyl)-6-methylthieno[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): 0.94283503
• LogD (pH = 7.4): 2.0134485
• Log P: 2.1329653
• 摩尔折射率: 83.0869 cm^3
• 极化性: 29.83975 Å^3
• 极化表面积: 49.97 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.64
• LOG S: -2.76
• 极化表面积: 52.19 Å^2
• 可自由旋转的化学键: 2