2-methyl-6-(1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidin-3-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 629805
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: c1([nH]c2c(c1)scc2)C(=O)N1CC(c2nc([nH]c(=O)c2)C)CCC1
• Canonical SMILES: O=C(c1cc2c([nH]1)ccs2)N1CCCC(C1)c1cc(=O)[nH]c(n1)C
• InChI: InChI=1S/C17H18N4O2S/c1-10-18-13(8-16(22)19-10)11-3-2-5-21(9-11)17(23)14-7-15-12(20-14)4-6-24-15/h4,6-8,11,20H,2-3,5,9H2,1H3,(H,18,19,22)
• InChIKey: CSAVLTCMKZXTLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-(1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidin-3-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-methyl-6-(1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidin-3-yl)-3H-pyrimidin-4-one
• 别名: 2-methyl-6-[1-(4H-thieno[3,2-b]pyrrol-5-ylcarbonyl)piperidin-3-yl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.173084
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.85140723
• LogD (pH = 7.4): 0.84508914
• Log P: 0.85152435
• 摩尔折射率: 93.3861 cm^3
• 极化性: 35.681965 Å^3
• 极化表面积: 77.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.78
• LOG S: -2.36
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 2