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

• ChemBase编号: 638055
• 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)sc(c2)C
• Canonical SMILES: Cc1c[nH]c(n1)Cn1cnc2c(c1=O)cc(s2)C
• InChI: InChI=1S/C12H12N4OS/c1-7-4-13-10(15-7)5-16-6-14-11-9(12(16)17)3-8(2)18-11/h3-4,6H,5H2,1-2H3,(H,13,15)
• InChIKey: VDASCNUOALVPPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-3-[(4-methyl-1H-imidazol-2-yl)methyl]-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 6-methyl-3-[(4-methyl-1H-imidazol-2-yl)methyl]thieno[2,3-d]pyrimidin-4-one
• 别名: 6-methyl-3-[(4-methyl-1H-imidazol-2-yl)methyl]thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 13.988654
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.09103154
• LogD (pH = 7.4): 1.1939222
• Log P: 1.3512563
• 摩尔折射率: 70.604 cm^3
• 极化性: 25.494549 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