N-methyl-2-{4-oxo-6-propyl-3H,4H-thieno[2,3-d]pyrimidin-3-yl}acetamide

• ChemBase编号: 580731
• 分子式: C12H15N3O2S
• 平均质量: 265.3314
• 单一同位素质量: 265.08849774
• SMILES: c12c(ncn(c1=O)CC(=O)NC)sc(c2)CCC
• Canonical SMILES: CCCc1sc2c(c1)c(=O)n(cn2)CC(=O)NC
• InChI: InChI=1S/C12H15N3O2S/c1-3-4-8-5-9-11(18-8)14-7-15(12(9)17)6-10(16)13-2/h5,7H,3-4,6H2,1-2H3,(H,13,16)
• InChIKey: PNSMMBMSIFGPOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{4-oxo-6-propyl-3H,4H-thieno[2,3-d]pyrimidin-3-yl}acetamide
• IUPAC传统名: N-methyl-2-{4-oxo-6-propylthieno[2,3-d]pyrimidin-3-yl}acetamide
• 别名: N-methyl-2-(4-oxo-6-propylthieno[2,3-d]pyrimidin-3(4H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.643916
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3244247
• LogD (pH = 7.4): 1.3245689
• Log P: 1.3245707
• 摩尔折射率: 71.0466 cm^3
• 极化性: 25.91623 Å^3
• 极化表面积: 61.77 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: 3
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.16
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 4