3-({9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl}formamido)-N-phenylpropanamide

• ChemBase编号: 784837
• 分子式: C18H16N4O4
• 平均质量: 352.34404
• 单一同位素质量: 352.11715501
• SMILES: n12c(=O)c(cnc1c(ccc2)O)C(=O)NCCC(=O)Nc1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1)CCNC(=O)c1cnc2n(c1=O)cccc2O
• InChI: InChI=1S/C18H16N4O4/c23-14-7-4-10-22-16(14)20-11-13(18(22)26)17(25)19-9-8-15(24)21-12-5-2-1-3-6-12/h1-7,10-11,23H,8-9H2,(H,19,25)(H,21,24)
• InChIKey: UDWMDAKIZFWMHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl}formamido)-N-phenylpropanamide
• IUPAC传统名: 3-({9-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl}formamido)-N-phenylpropanamide
• 别名: N-(3-anilino-3-oxopropyl)-9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.503759
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.44447333
• LogD (pH = 7.4): 0.44111082
• Log P: 0.44451642
• 摩尔折射率: 96.751 cm^3
• 极化性: 35.25806 Å^3
• 极化表面积: 111.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.04
• LOG S: -3.04
• 极化表面积: 112.8 Å^2
• 可自由旋转的化学键: 5