7-[2-hydroxy-3-(2-methylphenoxy)propanoyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 401872
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: c12c(nc[nH]c1=O)CN(C(=O)C(COc1c(C)cccc1)O)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]c2=O)C(COc1ccccc1C)O
• InChI: InChI=1S/C17H19N3O4/c1-11-4-2-3-5-15(11)24-9-14(21)17(23)20-7-6-12-13(8-20)18-10-19-16(12)22/h2-5,10,14,21H,6-9H2,1H3,(H,18,19,22)
• InChIKey: AEPIEDYVNSBLKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.364659
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.0071585155
• LogD (pH = 7.4): 0.0030683104
• Log P: 0.007217799
• 摩尔折射率: 87.8864 cm^3
• 极化性: 33.301125 Å^3
• 极化表面积: 91.23 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: 1.02
• LOG S: -2.47
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 4