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

• ChemBase编号: 728566
• 分子式: C23H23N3O3
• 平均质量: 389.44702
• 单一同位素质量: 389.17394161
• SMILES: c12c(nc([nH]c1=O)c1ccccc1)CN(C(=O)C(Oc1ccccc1)CC)CC2
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccccc1)Oc1ccccc1
• InChI: InChI=1S/C23H23N3O3/c1-2-20(29-17-11-7-4-8-12-17)23(28)26-14-13-18-19(15-26)24-21(25-22(18)27)16-9-5-3-6-10-16/h3-12,20H,2,13-15H2,1H3,(H,24,25,27)
• InChIKey: GVXQMKVEYPYQGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.006044
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9659784
• LogD (pH = 7.4): 2.9566998
• Log P: 2.966102
• 摩尔折射率: 110.9865 cm^3
• 极化性: 42.28803 Å^3
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.7
• LOG S: -5.2
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 5