9-hydroxy-4-oxo-N-[2-(pyridin-2-yl)ethyl]-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 827627
• 分子式: C16H14N4O3
• 平均质量: 310.30736
• 单一同位素质量: 310.10659033
• SMILES: n12c(=O)c(cnc1c(ccc2)O)C(=O)NCCc1ncccc1
• Canonical SMILES: O=C(c1cnc2n(c1=O)cccc2O)NCCc1ccccn1
• InChI: InChI=1S/C16H14N4O3/c21-13-5-3-9-20-14(13)19-10-12(16(20)23)15(22)18-8-6-11-4-1-2-7-17-11/h1-5,7,9-10,21H,6,8H2,(H,18,22)
• InChIKey: NMUADWFENGFNTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-hydroxy-4-oxo-N-[2-(pyridin-2-yl)ethyl]-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: 9-hydroxy-4-oxo-N-[2-(pyridin-2-yl)ethyl]pyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: 9-hydroxy-4-oxo-N-(2-pyridin-2-ylethyl)-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.429239
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.07645385
• LogD (pH = 7.4): 0.11587657
• Log P: 0.12050378
• 摩尔折射率: 84.3226 cm^3
• 极化性: 31.30329 Å^3
• 极化表面积: 94.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.65
• LOG S: -0.92
• 极化表面积: 96.59 Å^2
• 可自由旋转的化学键: 4