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

• ChemBase编号: 595961
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(C(=O)N2Cc3c(c(=O)[nH]c(n3)c3ccccc3)CC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccccc1)C
• InChI: InChI=1S/C20H20N4O3/c1-3-16-21-12(2)17(27-16)20(26)24-10-9-14-15(11-24)22-18(23-19(14)25)13-7-5-4-6-8-13/h4-8H,3,9-11H2,1-2H3,(H,22,23,25)
• InChIKey: UZXWHQCKSKTFRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.00604
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0288274
• LogD (pH = 7.4): 1.0195473
• Log P: 1.0289494
• 摩尔折射率: 100.923 cm^3
• 极化性: 37.26478 Å^3
• 极化表面积: 87.8 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: 1
• Log P: 0.73
• LOG S: -2.48
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 3