9-hydroxy-3-[4-(thian-4-yl)piperazine-1-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 470285
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: c1(c(=O)n2c(nc1)c(ccc2)O)C(=O)N1CCN(CC1)C1CCSCC1
• Canonical SMILES: O=C(c1cnc2n(c1=O)cccc2O)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C18H22N4O3S/c23-15-2-1-5-22-16(15)19-12-14(18(22)25)17(24)21-8-6-20(7-9-21)13-3-10-26-11-4-13/h1-2,5,12-13,23H,3-4,6-11H2
• InChIKey: DAISSGMBVBBVDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-hydroxy-3-[4-(thian-4-yl)piperazine-1-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 9-hydroxy-3-[4-(thian-4-yl)piperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
• 别名: 9-hydroxy-3-{[4-(tetrahydro-2H-thiopyran-4-yl)piperazin-1-yl]carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 9.5668125
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.158671
• LogD (pH = 7.4): -0.4125884
• Log P: 0.069957875
• 摩尔折射率: 103.0896 cm^3
• 极化性: 38.627506 Å^3
• 极化表面积: 76.45 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: 5
• 质子供体: 1
• Log P: 0.05
• LOG S: -3.28
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 2