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

• ChemBase编号: 650019
• 分子式: C16H17N3O3
• 平均质量: 299.32448
• 单一同位素质量: 299.12699142
• SMILES: c12c(nc([nH]c1=O)c1ccccc1)CN(C(=O)C(O)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)c1ccccc1)C(O)C
• InChI: InChI=1S/C16H17N3O3/c1-10(20)16(22)19-8-7-12-13(9-19)17-14(18-15(12)21)11-5-3-2-4-6-11/h2-6,10,20H,7-9H2,1H3,(H,17,18,21)
• InChIKey: NXZGNJKBOYTOIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.00603
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.109304525
• LogD (pH = 7.4): 0.100025505
• Log P: 0.10942791
• 摩尔折射率: 82.2026 cm^3
• 极化性: 30.819923 Å^3
• 极化表面积: 82.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.04
• LOG S: -2.27
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 2