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

• ChemBase编号: 753234
• 分子式: C17H15N5O3S
• 平均质量: 369.3977
• 单一同位素质量: 369.08956037
• SMILES: c12c(sc(c1C)C(=O)N(Cc1cc3c(non3)cc1)C)nc([nH]c2=O)C
• Canonical SMILES: CN(C(=O)c1sc2c(c1C)c(=O)[nH]c(n2)C)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C17H15N5O3S/c1-8-13-15(23)18-9(2)19-16(13)26-14(8)17(24)22(3)7-10-4-5-11-12(6-10)21-25-20-11/h4-6H,7H2,1-3H3,(H,18,19,23)
• InChIKey: CBEZOGNTVIJONT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,2,5-trimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,2,5-trimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,2,5-trimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.544568
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7381433
• LogD (pH = 7.4): 1.7354903
• Log P: 1.7382275
• 摩尔折射率: 98.0421 cm^3
• 极化性: 36.104862 Å^3
• 极化表面积: 100.69 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: 6
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.94
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 3