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

• ChemBase编号: 404431
• 分子式: C18H15N5O3S
• 平均质量: 381.4084
• 单一同位素质量: 381.08956037
• SMILES: c12c(c(c(s1)C(=O)N(Cc1nc(no1)c1ccccc1)C)C)c(=O)[nH]cn2
• Canonical SMILES: CN(C(=O)c1sc2c(c1C)c(=O)[nH]cn2)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H15N5O3S/c1-10-13-16(24)19-9-20-17(13)27-14(10)18(25)23(2)8-12-21-15(22-26-12)11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3,(H,19,20,24)
• InChIKey: DUNOKKKKGZFQBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.789083
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.295776
• LogD (pH = 7.4): 2.294208
• Log P: 2.295822
• 摩尔折射率: 112.829 cm^3
• 极化性: 37.022755 Å^3
• 极化表面积: 100.69 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: 1
• Log P: 2.24
• LOG S: -3.89
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 4