N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 590197
• 分子式: C15H15N5O3
• 平均质量: 313.3113
• 单一同位素质量: 313.11748937
• SMILES: n12c(=O)c(cnc1c(ccc2)O)C(=O)NCc1n(nc(c1)C)C
• Canonical SMILES: Cc1nn(c(c1)CNC(=O)c1cnc2n(c1=O)cccc2O)C
• InChI: InChI=1S/C15H15N5O3/c1-9-6-10(19(2)18-9)7-17-14(22)11-8-16-13-12(21)4-3-5-20(13)15(11)23/h3-6,8,21H,7H2,1-2H3,(H,17,22)
• InChIKey: IGZAJPOHXNAWMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[(2,5-dimethylpyrazol-3-yl)methyl]-9-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.280469
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5019963
• LogD (pH = 7.4): -0.5067676
• Log P: -0.50107706
• 摩尔折射率: 95.6747 cm^3
• 极化性: 30.729916 Å^3
• 极化表面积: 99.82 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: 2
• Log P: -0.86
• LOG S: -2.06
• 极化表面积: 101.52 Å^2
• 可自由旋转的化学键: 3