9-hydroxy-N-[1-(methylcarbamoyl)cyclohexyl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 527775
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: n12c(=O)c(C(=O)NC3(C(=O)NC)CCCCC3)cnc1c(ccc2)O
• Canonical SMILES: CNC(=O)C1(CCCCC1)NC(=O)c1cnc2n(c1=O)cccc2O
• InChI: InChI=1S/C17H20N4O4/c1-18-16(25)17(7-3-2-4-8-17)20-14(23)11-10-19-13-12(22)6-5-9-21(13)15(11)24/h5-6,9-10,22H,2-4,7-8H2,1H3,(H,18,25)(H,20,23)
• InChIKey: UHHBEVDRTVJDGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-hydroxy-N-[1-(methylcarbamoyl)cyclohexyl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: 9-hydroxy-N-[1-(methylcarbamoyl)cyclohexyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: 9-hydroxy-N-{1-[(methylamino)carbonyl]cyclohexyl}-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.289221
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.2172823
• LogD (pH = 7.4): 0.21178664
• Log P: 0.21735291
• 摩尔折射率: 91.5472 cm^3
• 极化性: 34.183643 Å^3
• 极化表面积: 111.1 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: 5
• 质子供体: 3
• Log P: -0.64
• LOG S: -2.47
• 极化表面积: 112.8 Å^2
• 可自由旋转的化学键: 3