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

• ChemBase编号: 774468
• 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)CCc1ccc(cc1)O)CC2
• Canonical SMILES: Oc1ccc(cc1)CCC(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccccc1
• InChI: InChI=1S/C22H21N3O3/c26-17-9-6-15(7-10-17)8-11-20(27)25-13-12-18-19(14-25)23-21(24-22(18)28)16-4-2-1-3-5-16/h1-7,9-10,26H,8,11-14H2,(H,23,24,28)
• InChIKey: QWWAKMCWJYEZRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -3.86
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 2.93

JChem

• 摩尔折射率: 107.3103 cm^3
• 极化性: 40.37382 Å^3
• 极化表面积: 82.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 8.886526
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3330884
• LogD (pH = 7.4): 2.3204777
• Log P: 2.3332548