6-(3-benzoylpiperidine-1-carbonyl)-2,5-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 474662
• 分子式: C21H21N3O3S
• 平均质量: 395.47474
• 单一同位素质量: 395.13036255
• SMILES: c12c(sc(c1C)C(=O)N1CC(C(=O)c3ccccc3)CCC1)nc([nH]c2=O)C
• Canonical SMILES: O=C(c1sc2c(c1C)c(=O)[nH]c(n2)C)N1CCCC(C1)C(=O)c1ccccc1
• InChI: InChI=1S/C21H21N3O3S/c1-12-16-19(26)22-13(2)23-20(16)28-18(12)21(27)24-10-6-9-15(11-24)17(25)14-7-4-3-5-8-14/h3-5,7-8,15H,6,9-11H2,1-2H3,(H,22,23,26)
• InChIKey: HQDBSNWYJLVPBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-benzoylpiperidine-1-carbonyl)-2,5-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 6-(3-benzoylpiperidine-1-carbonyl)-2,5-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
• 别名: 6-[(3-benzoyl-1-piperidinyl)carbonyl]-2,5-dimethylthieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.544573
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6469085
• LogD (pH = 7.4): 2.6442509
• Log P: 2.6469889
• 摩尔折射率: 109.3977 cm^3
• 极化性: 40.121346 Å^3
• 极化表面积: 78.84 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: 1
• Log P: 1.9
• LOG S: -3.71
• 极化表面积: 83.13 Å^2
• 可自由旋转的化学键: 3