2-{[(5-ethyl-2-methylpyrimidin-4-yl)(methyl)amino]methyl}-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase编号: 378315
• 分子式: C15H17N5OS
• 平均质量: 315.39338
• 单一同位素质量: 315.11538119
• SMILES: c12c(=O)[nH]c(nc1ccs2)CN(c1nc(ncc1CC)C)C
• Canonical SMILES: CCc1cnc(nc1N(Cc1nc2ccsc2c(=O)[nH]1)C)C
• InChI: InChI=1S/C15H17N5OS/c1-4-10-7-16-9(2)17-14(10)20(3)8-12-18-11-5-6-22-13(11)15(21)19-12/h5-7H,4,8H2,1-3H3,(H,18,19,21)
• InChIKey: WYXQTMLUZVCXEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(5-ethyl-2-methylpyrimidin-4-yl)(methyl)amino]methyl}-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC传统名: 2-{[(5-ethyl-2-methylpyrimidin-4-yl)(methyl)amino]methyl}-3H-thieno[3,2-d]pyrimidin-4-one
• 别名: 2-{[(5-ethyl-2-methylpyrimidin-4-yl)(methyl)amino]methyl}thieno[3,2-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.968781
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9185938
• LogD (pH = 7.4): 2.519645
• Log P: 2.5483267
• 摩尔折射率: 89.4517 cm^3
• 极化性: 31.695051 Å^3
• 极化表面积: 70.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.1
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4