3-methyl-1-{4-oxo-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}pentane-1,2-dione

• ChemBase编号: 852476
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c12c(nc([nH]c1=O)c1ccccc1)CN(C(=O)C(=O)C(CC)C)CC2
• Canonical SMILES: CCC(C(=O)C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccccc1)C
• InChI: InChI=1S/C19H21N3O3/c1-3-12(2)16(23)19(25)22-10-9-14-15(11-22)20-17(21-18(14)24)13-7-5-4-6-8-13/h4-8,12H,3,9-11H2,1-2H3,(H,20,21,24)
• InChIKey: BEPYXFVOFGLAFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-{4-oxo-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}pentane-1,2-dione
• IUPAC传统名: 3-methyl-1-{4-oxo-2-phenyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}pentane-1,2-dione
• 别名: 7-(3-methyl-2-oxopentanoyl)-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): 2.335098
• LogD (pH = 7.4): 2.32582
• Log P: 2.3352222
• 摩尔折射率: 95.1549 cm^3
• 极化性: 35.78539 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.17
• 极化表面积: 83.13 Å^2
• 可自由旋转的化学键: 4