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

• ChemBase编号: 740843
• 分子式: C15H17N5O3S
• 平均质量: 347.39218
• 单一同位素质量: 347.10521043
• SMILES: c12c(sc(c1C)C(=O)N(Cc1nc(on1)C)CC)ncn(c2=O)C
• Canonical SMILES: CCN(C(=O)c1sc2c(c1C)c(=O)n(cn2)C)Cc1noc(n1)C
• InChI: InChI=1S/C15H17N5O3S/c1-5-20(6-10-17-9(3)23-18-10)15(22)12-8(2)11-13(24-12)16-7-19(4)14(11)21/h7H,5-6H2,1-4H3
• InChIKey: UGYDXYKUAKRJNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0378236
• LogD (pH = 7.4): 1.0378529
• Log P: 1.0378532
• 摩尔折射率: 91.6876 cm^3
• 极化性: 32.294888 Å^3
• 极化表面积: 91.9 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: 6
• 质子供体: 0
• Log P: 0.08
• LOG S: -3.11
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 4