N-[1-(3-methylpyridin-2-yl)propan-2-yl]-2-{4-oxo-3H,4H-thieno[3,2-d]pyrimidin-3-yl}acetamide

• ChemBase编号: 504331
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: c12c(=O)n(cnc1ccs2)CC(=O)NC(Cc1ncccc1C)C
• Canonical SMILES: CC(Cc1ncccc1C)NC(=O)Cn1cnc2c(c1=O)scc2
• InChI: InChI=1S/C17H18N4O2S/c1-11-4-3-6-18-14(11)8-12(2)20-15(22)9-21-10-19-13-5-7-24-16(13)17(21)23/h3-7,10,12H,8-9H2,1-2H3,(H,20,22)
• InChIKey: VQHCAFMTAKBCGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methylpyridin-2-yl)propan-2-yl]-2-{4-oxo-3H,4H-thieno[3,2-d]pyrimidin-3-yl}acetamide
• IUPAC传统名: N-[1-(3-methylpyridin-2-yl)propan-2-yl]-2-{4-oxothieno[3,2-d]pyrimidin-3-yl}acetamide
• 别名: N-[1-methyl-2-(3-methylpyridin-2-yl)ethyl]-2-(4-oxothieno[3,2-d]pyrimidin-3(4H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.538567
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3819718
• LogD (pH = 7.4): 1.5093815
• Log P: 1.5112977
• 摩尔折射率: 93.5824 cm^3
• 极化性: 34.573128 Å^3
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.65
• LOG S: -0.95
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 5