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

• ChemBase编号: 716675
• 分子式: C14H16N6O2S2
• 平均质量: 364.44584
• 单一同位素质量: 364.07761578
• SMILES: c12c(sc(c1C)C(=O)NC(c1sc(nn1)N)(C)C)nc([nH]c2=O)C
• Canonical SMILES: Nc1nnc(s1)C(NC(=O)c1sc2c(c1C)c(=O)[nH]c(n2)C)(C)C
• InChI: InChI=1S/C14H16N6O2S2/c1-5-7-9(21)16-6(2)17-11(7)23-8(5)10(22)18-14(3,4)12-19-20-13(15)24-12/h1-4H3,(H2,15,20)(H,18,22)(H,16,17,21)
• InChIKey: YSELHNWNEDWNHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.544779
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.8695231
• LogD (pH = 7.4): 0.86685675
• Log P: 0.8695954
• 摩尔折射率: 95.1077 cm^3
• 极化性: 33.49695 Å^3
• 极化表面积: 122.36 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: 3
• Log P: 0.38
• LOG S: -2.18
• 极化表面积: 126.65 Å^2
• 可自由旋转的化学键: 3