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

• ChemBase编号: 601930
• 分子式: C18H16N4O3
• 平均质量: 336.34464
• 单一同位素质量: 336.12224039
• SMILES: c1(C(=O)N2Cc3c(c(=O)[nH]c(n3)C)CC2)cc(no1)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)C)c1onc(c1)c1ccccc1
• InChI: InChI=1S/C18H16N4O3/c1-11-19-15-10-22(8-7-13(15)17(23)20-11)18(24)16-9-14(21-25-16)12-5-3-2-4-6-12/h2-6,9H,7-8,10H2,1H3,(H,19,20,23)
• InChIKey: ILXQOBKCAJIKTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.222159
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6754586
• LogD (pH = 7.4): 0.66978717
• Log P: 0.6755339
• 摩尔折射率: 92.0902 cm^3
• 极化性: 35.08471 Å^3
• 极化表面积: 87.8 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: 5
• 质子供体: 1
• Log P: -0.33
• LOG S: -2.68
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 2