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

• ChemBase编号: 492056
• 分子式: C15H18N6O2S
• 平均质量: 346.40742
• 单一同位素质量: 346.12119485
• SMILES: c12c(sc(c1C)C(=O)NCCc1n(cnn1)CC)ncn(c2=O)C
• Canonical SMILES: CCn1cnnc1CCNC(=O)c1sc2c(c1C)c(=O)n(cn2)C
• InChI: InChI=1S/C15H18N6O2S/c1-4-21-8-18-19-10(21)5-6-16-13(22)12-9(2)11-14(24-12)17-7-20(3)15(11)23/h7-8H,4-6H2,1-3H3,(H,16,22)
• InChIKey: AQFAOYAOCILQHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.610733
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.15104824
• LogD (pH = 7.4): 0.15124485
• Log P: 0.15124759
• 摩尔折射率: 94.3175 cm^3
• 极化性: 33.06502 Å^3
• 极化表面积: 92.48 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: 5
• 质子供体: 1
• Log P: -1.05
• LOG S: -2.14
• 极化表面积: 94.7 Å^2
• 可自由旋转的化学键: 5