7-(4-methoxy-2-methylbenzoyl)-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 578176
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: c12c(nc([nH]c1=O)c1ccccc1)CN(C(=O)c1c(cc(cc1)OC)C)CC2
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccccc1
• InChI: InChI=1S/C22H21N3O3/c1-14-12-16(28-2)8-9-17(14)22(27)25-11-10-18-19(13-25)23-20(24-21(18)26)15-6-4-3-5-7-15/h3-9,12H,10-11,13H2,1-2H3,(H,23,24,26)
• InChIKey: DNGQJHIWNAAUEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.006041
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5677142
• LogD (pH = 7.4): 2.5584342
• Log P: 2.5678363
• 摩尔折射率: 108.1814 cm^3
• 极化性: 40.15326 Å^3
• 极化表面积: 71.0 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: 4
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.62
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 3