N-(1-methanesulfonylpiperidin-4-yl)-6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 536211
• 分子式: C16H20N4O4S
• 平均质量: 364.4194
• 单一同位素质量: 364.12052614
• SMILES: c1(=O)c(C(=O)NC2CCN(S(=O)(=O)C)CC2)cnc2n1c(ccc2)C
• Canonical SMILES: O=C(c1cnc2n(c1=O)c(C)ccc2)NC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C16H20N4O4S/c1-11-4-3-5-14-17-10-13(16(22)20(11)14)15(21)18-12-6-8-19(9-7-12)25(2,23)24/h3-5,10,12H,6-9H2,1-2H3,(H,18,21)
• InChIKey: QGMWDCMRYANEMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methanesulfonylpiperidin-4-yl)-6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-(1-methanesulfonylpiperidin-4-yl)-6-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: 6-methyl-N-[1-(methylsulfonyl)piperidin-4-yl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -1.5071454
• LogD (pH = 7.4): -1.5071452
• Log P: -1.5071452
• 摩尔折射率: 94.8647 cm^3
• 极化性: 35.838722 Å^3
• 极化表面积: 99.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 14.668277
• 质子受体: 5

Provided by Chembridge

• 质子供体: 1
• Log P: -0.29
• LOG S: -2.92
• 极化表面积: 100.85 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5