N-(2-{5,6-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-2-yl}ethyl)-2-(methylamino)acetamide

• ChemBase编号: 842120
• 分子式: C13H18N4O2S
• 平均质量: 294.37262
• 单一同位素质量: 294.11504684
• SMILES: c12c(c(=O)[nH]c(n1)CCNC(=O)CNC)c(c(s2)C)C
• Canonical SMILES: CNCC(=O)NCCc1[nH]c(=O)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C13H18N4O2S/c1-7-8(2)20-13-11(7)12(19)16-9(17-13)4-5-15-10(18)6-14-3/h14H,4-6H2,1-3H3,(H,15,18)(H,16,17,19)
• InChIKey: VUZJVOBMYIJACZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{5,6-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-2-yl}ethyl)-2-(methylamino)acetamide
• IUPAC传统名: N-(2-{5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl}ethyl)-2-(methylamino)acetamide
• 别名: N~1~-[2-(5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)ethyl]-N~2~-methylglycinamide

理论计算性质

JChem

• Acid pKa: 9.602079
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.4498856
• LogD (pH = 7.4): -0.89140236
• Log P: 0.21358357
• 摩尔折射率: 79.3903 cm^3
• 极化性: 29.193115 Å^3
• 极化表面积: 82.59 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: 3
• Log P: -0.16
• LOG S: -2.52
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 5