7-[4-(4-propylphenyl)benzoyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 860375
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: c12c(nc[nH]c1=O)CN(C(=O)c1ccc(c3ccc(cc3)CCC)cc1)CC2
• Canonical SMILES: CCCc1ccc(cc1)c1ccc(cc1)C(=O)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C23H23N3O2/c1-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)23(28)26-13-12-20-21(14-26)24-15-25-22(20)27/h4-11,15H,2-3,12-14H2,1H3,(H,24,25,27)
• InChIKey: BRBKYTGMZPCETG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[4-(4-propylphenyl)benzoyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[4-(4-propylphenyl)benzoyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(4'-propylbiphenyl-4-yl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.365077
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3589315
• LogD (pH = 7.4): 3.354852
• Log P: 3.358997
• 摩尔折射率: 110.8954 cm^3
• 极化性: 42.692562 Å^3
• 极化表面积: 61.77 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: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.45
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4