2-phenyl-7-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 716876
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c12c(nc([nH]c1=O)c1ccccc1)CN(C(=O)c1noc(c1)C(C)C)CC2
• Canonical SMILES: O=C(c1noc(c1)C(C)C)N1CCc2c(C1)nc([nH]c2=O)c1ccccc1
• InChI: InChI=1S/C20H20N4O3/c1-12(2)17-10-15(23-27-17)20(26)24-9-8-14-16(11-24)21-18(22-19(14)25)13-6-4-3-5-7-13/h3-7,10,12H,8-9,11H2,1-2H3,(H,21,22,25)
• InChIKey: UVUZWAUNOUTRGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-7-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(5-isopropyl-1,2-oxazole-3-carbonyl)-2-phenyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(5-isopropylisoxazol-3-yl)carbonyl]-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 1.36
• LOG S: -3.02
• 极化表面积: 92.09 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.006041
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0494173
• LogD (pH = 7.4): 2.0401363
• Log P: 2.0495384
• 摩尔折射率: 101.8923 cm^3
• 极化性: 37.34213 Å^3
• 极化表面积: 87.8 Å^2
• 可自由旋转的化学键: 3