4-oxo-N-[1-(thiophene-2-carbonyl)piperidin-3-yl]-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 820751
• 分子式: C19H18N4O3S
• 平均质量: 382.43622
• 单一同位素质量: 382.10996146
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)NC1CN(C(=O)c2sccc2)CCC1
• Canonical SMILES: O=C(c1cnc2n(c1=O)cccc2)NC1CCCN(C1)C(=O)c1cccs1
• InChI: InChI=1S/C19H18N4O3S/c24-17(14-11-20-16-7-1-2-9-23(16)18(14)25)21-13-5-3-8-22(12-13)19(26)15-6-4-10-27-15/h1-2,4,6-7,9-11,13H,3,5,8,12H2,(H,21,24)
• InChIKey: WBOYQZVLOAWAGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-N-[1-(thiophene-2-carbonyl)piperidin-3-yl]-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: 4-oxo-N-[1-(thiophene-2-carbonyl)piperidin-3-yl]pyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: 4-oxo-N-[1-(2-thienylcarbonyl)piperidin-3-yl]-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.655643
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0202018
• LogD (pH = 7.4): 1.0202018
• Log P: 1.020202
• 摩尔折射率: 102.7842 cm^3
• 极化性: 37.916573 Å^3
• 极化表面积: 82.08 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: 0.09
• LOG S: -3.38
• 极化表面积: 83.78 Å^2
• 可自由旋转的化学键: 3