N-(3-hydroxy-1-oxo-1-{4-oxo-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}propan-2-yl)acetamide

• ChemBase编号: 582671
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: c12c(nc([nH]c1=O)c1ccccc1)CN(C(=O)C(NC(=O)C)CO)CC2
• Canonical SMILES: OCC(C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccccc1)NC(=O)C
• InChI: InChI=1S/C18H20N4O4/c1-11(24)19-15(10-23)18(26)22-8-7-13-14(9-22)20-16(21-17(13)25)12-5-3-2-4-6-12/h2-6,15,23H,7-10H2,1H3,(H,19,24)(H,20,21,25)
• InChIKey: RUGOINIOFXFPOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxy-1-oxo-1-{4-oxo-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}propan-2-yl)acetamide
• IUPAC传统名: N-(3-hydroxy-1-oxo-1-{4-oxo-2-phenyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}propan-2-yl)acetamide
• 别名: N-[1-(hydroxymethyl)-2-oxo-2-(4-oxo-2-phenyl-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7(3H)-yl)ethyl]acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.005599
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.2256404
• LogD (pH = 7.4): -1.2349291
• Log P: -1.2255173
• 摩尔折射率: 94.8476 cm^3
• 极化性: 35.750385 Å^3
• 极化表面积: 111.1 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: 3
• Log P: 0.84
• LOG S: -2.52
• 极化表面积: 115.39 Å^2
• 可自由旋转的化学键: 4