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

• ChemBase编号: 477213
• 分子式: C12H12N4OS
• 平均质量: 260.31488
• 单一同位素质量: 260.07318202
• SMILES: c12c(ncn(c1=O)Cc1nc(c[nH]1)C)c(cs2)C
• Canonical SMILES: Cc1c[nH]c(n1)Cn1cnc2c(c1=O)scc2C
• InChI: InChI=1S/C12H12N4OS/c1-7-5-18-11-10(7)14-6-16(12(11)17)4-9-13-3-8(2)15-9/h3,5-6H,4H2,1-2H3,(H,13,15)
• InChIKey: JSNABQDWLUYWFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-[(4-methyl-1H-imidazol-2-yl)methyl]-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC传统名: 7-methyl-3-[(4-methyl-1H-imidazol-2-yl)methyl]thieno[3,2-d]pyrimidin-4-one
• 别名: 7-methyl-3-[(4-methyl-1H-imidazol-2-yl)methyl]thieno[3,2-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 13.988644
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.07479916
• LogD (pH = 7.4): 1.0279312
• Log P: 1.1852603
• 摩尔折射率: 71.2131 cm^3
• 极化性: 25.483377 Å^3
• 极化表面积: 61.35 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: 1
• Log P: 0.91
• LOG S: -1.87
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 2