N,3,5-trimethyl-N-[1-(1,2-oxazol-3-yl)ethyl]-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 730520
• 分子式: C15H16N4O3S
• 平均质量: 332.37754
• 单一同位素质量: 332.09431139
• SMILES: c12c(sc(c1C)C(=O)N(C(c1nocc1)C)C)ncn(c2=O)C
• Canonical SMILES: CN(C(=O)c1sc2c(c1C)c(=O)n(cn2)C)C(c1nocc1)C
• InChI: InChI=1S/C15H16N4O3S/c1-8-11-13(16-7-18(3)14(11)20)23-12(8)15(21)19(4)9(2)10-5-6-22-17-10/h5-7,9H,1-4H3
• InChIKey: DIJXLVVYNWMDLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3,5-trimethyl-N-[1-(1,2-oxazol-3-yl)ethyl]-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N,3,5-trimethyl-N-[1-(1,2-oxazol-3-yl)ethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(1-isoxazol-3-ylethyl)-N,3,5-trimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5779331
• LogD (pH = 7.4): 1.5779632
• Log P: 1.5779637
• 摩尔折射率: 87.7852 cm^3
• 极化性: 31.359573 Å^3
• 极化表面积: 79.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.01
• LOG S: -2.92
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 3