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

• ChemBase编号: 559098
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(C(=O)N2Cc3c(c(=O)[nH]c(n3)c3ccccc3)CC2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccccc1)C
• InChI: InChI=1S/C21H22N4O3/c1-13(2)10-15-11-18(28-24-15)21(27)25-9-8-16-17(12-25)22-19(23-20(16)26)14-6-4-3-5-7-14/h3-7,11,13H,8-10,12H2,1-2H3,(H,22,23,26)
• InChIKey: UTFPVTJBMXCFEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 39.175083 Å^3
• 极化表面积: 87.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.00604
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.060005
• LogD (pH = 7.4): 2.0507243
• Log P: 2.0601265
• 摩尔折射率: 106.3645 cm^3

Provided by Chembridge

• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.4