5-(2-chlorophenyl)-3-[(1-methyl-1H-imidazol-2-yl)methyl]-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 440446
• 分子式: C17H13ClN4OS
• 平均质量: 356.82932
• 单一同位素质量: 356.04985974
• SMILES: c12c(csc2ncn(c1=O)Cc1n(ccn1)C)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1c1csc2c1c(=O)n(cn2)Cc1nccn1C
• InChI: InChI=1S/C17H13ClN4OS/c1-21-7-6-19-14(21)8-22-10-20-16-15(17(22)23)12(9-24-16)11-4-2-3-5-13(11)18/h2-7,9-10H,8H2,1H3
• InChIKey: YYRLRCAATFXUAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chlorophenyl)-3-[(1-methyl-1H-imidazol-2-yl)methyl]-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 5-(2-chlorophenyl)-3-[(1-methylimidazol-2-yl)methyl]thieno[2,3-d]pyrimidin-4-one
• 别名: 5-(2-chlorophenyl)-3-[(1-methyl-1H-imidazol-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): 2.088385
• LogD (pH = 7.4): 2.905161
• Log P: 3.0489714
• 摩尔折射率: 95.7939 cm^3
• 极化性: 36.503292 Å^3
• 极化表面积: 50.49 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: 2.28
• LOG S: -3.75
• 极化表面积: 52.71 Å^2
• 可自由旋转的化学键: 3