4-oxo-N-[1-(thiophen-3-yl)propan-2-yl]-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 724967
• 分子式: C16H15N3O2S
• 平均质量: 313.3742
• 单一同位素质量: 313.08849774
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)NC(Cc1cscc1)C
• Canonical SMILES: CC(NC(=O)c1cnc2n(c1=O)cccc2)Cc1cscc1
• InChI: InChI=1S/C16H15N3O2S/c1-11(8-12-5-7-22-10-12)18-15(20)13-9-17-14-4-2-3-6-19(14)16(13)21/h2-7,9-11H,8H2,1H3,(H,18,20)
• InChIKey: QSNOPKBYGFJROV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-N-[1-(thiophen-3-yl)propan-2-yl]-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: 4-oxo-N-[1-(thiophen-3-yl)propan-2-yl]pyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-[1-methyl-2-(3-thienyl)ethyl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.891696
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7521937
• LogD (pH = 7.4): 1.752194
• Log P: 1.7521942
• 摩尔折射率: 86.6145 cm^3
• 极化性: 32.061188 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.13
• LOG S: -3.36
• 极化表面积: 63.47 Å^2
• 可自由旋转的化学键: 4