7-[2-(morpholin-4-yl)propanoyl]-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 863459
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c12c(nc([nH]c1=O)c1ccccc1)CN(C(=O)C(N1CCOCC1)C)CC2
• Canonical SMILES: CC(C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccccc1)N1CCOCC1
• InChI: InChI=1S/C20H24N4O3/c1-14(23-9-11-27-12-10-23)20(26)24-8-7-16-17(13-24)21-18(22-19(16)25)15-5-3-2-4-6-15/h2-6,14H,7-13H2,1H3,(H,21,22,25)
• InChIKey: LIPOEGLYIHVQNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(morpholin-4-yl)propanoyl]-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[2-(morpholin-4-yl)propanoyl]-2-phenyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-(2-morpholin-4-ylpropanoyl)-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.006412
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.03074694
• LogD (pH = 7.4): 0.5757319
• Log P: 0.599674
• 摩尔折射率: 103.0039 cm^3
• 极化性: 39.044777 Å^3
• 极化表面积: 74.24 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: 1
• Log P: 1.77
• LOG S: -3.4
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3