4-{9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbonyl}-N,N-dimethylpiperazine-1-carboxamide

• ChemBase编号: 761791
• 分子式: C16H19N5O4
• 平均质量: 345.35316
• 单一同位素质量: 345.14370411
• SMILES: c1(c(=O)n2c(nc1)c(ccc2)O)C(=O)N1CCN(C(=O)N(C)C)CC1
• Canonical SMILES: CN(C(=O)N1CCN(CC1)C(=O)c1cnc2n(c1=O)cccc2O)C
• InChI: InChI=1S/C16H19N5O4/c1-18(2)16(25)20-8-6-19(7-9-20)14(23)11-10-17-13-12(22)4-3-5-21(13)15(11)24/h3-5,10,22H,6-9H2,1-2H3
• InChIKey: OVOAUDVJNMCADI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.547981
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.293324
• LogD (pH = 7.4): -1.296362
• Log P: -1.2932849
• 摩尔折射率: 91.3778 cm^3
• 极化性: 33.51434 Å^3
• 极化表面积: 96.76 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.17
• LOG S: -2.03
• 极化表面积: 98.46 Å^2
• 可自由旋转的化学键: 1