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

• ChemBase编号: 681129
• 分子式: C18H17N5O2S
• 平均质量: 367.42488
• 单一同位素质量: 367.11029581
• SMILES: c12c(sc(c1C)C(=O)NC(c1nc3c([nH]1)cccc3)C)nc([nH]c2=O)C
• Canonical SMILES: Cc1nc2sc(c(c2c(=O)[nH]1)C)C(=O)NC(c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C18H17N5O2S/c1-8-13-16(24)20-10(3)21-18(13)26-14(8)17(25)19-9(2)15-22-11-6-4-5-7-12(11)23-15/h4-7,9H,1-3H3,(H,19,25)(H,22,23)(H,20,21,24)
• InChIKey: UEGXFVSSUKGVMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.53885
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9830841
• LogD (pH = 7.4): 2.0883608
• Log P: 2.0927176
• 摩尔折射率: 99.8 cm^3
• 极化性: 37.719624 Å^3
• 极化表面积: 99.24 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: 4
• 质子供体: 3
• Log P: 1.66
• LOG S: -3.3
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 3