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

• ChemBase编号: 391037
• 分子式: C19H17N3O4
• 平均质量: 351.35598
• 单一同位素质量: 351.12190604
• SMILES: c12c(nc([nH]c1=O)c1ccccc1)CN(C(=O)c1oc(cc1)CO)CC2
• Canonical SMILES: OCc1ccc(o1)C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccccc1
• InChI: InChI=1S/C19H17N3O4/c23-11-13-6-7-16(26-13)19(25)22-9-8-14-15(10-22)20-17(21-18(14)24)12-4-2-1-3-5-12/h1-7,23H,8-11H2,(H,20,21,24)
• InChIKey: KWNDPDSIPCBWQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[5-(hydroxymethyl)furan-2-carbonyl]-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[5-(hydroxymethyl)furan-2-carbonyl]-2-phenyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[5-(hydroxymethyl)-2-furoyl]-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): 0.42486316
• LogD (pH = 7.4): 0.4155818
• Log P: 0.42498416
• 摩尔折射率: 95.7613 cm^3
• 极化性: 35.247902 Å^3
• 极化表面积: 95.14 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: 2
• Log P: 0.94
• LOG S: -2.56
• 极化表面积: 99.43 Å^2
• 可自由旋转的化学键: 3