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

• ChemBase编号: 612144
• 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)CCc1ccc(cc1)OC)CC2
• Canonical SMILES: COc1ccc(cc1)CCC(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccccc1
• InChI: InChI=1S/C23H23N3O3/c1-29-18-10-7-16(8-11-18)9-12-21(27)26-14-13-19-20(15-26)24-22(25-23(19)28)17-5-3-2-4-6-17/h2-8,10-11H,9,12-15H2,1H3,(H,24,25,28)
• InChIKey: GUBVGESHCZJVOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.006045
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4790251
• LogD (pH = 7.4): 2.4697468
• Log P: 2.4791489
• 摩尔折射率: 111.7926 cm^3
• 极化性: 42.286015 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: 3.59
• LOG S: -5.11
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 5