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

• ChemBase编号: 329439
• 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)COc1c(c(ccc1)C)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)c1ccccc1)COc1cccc(c1C)C
• InChI: InChI=1S/C23H23N3O3/c1-15-7-6-10-20(16(15)2)29-14-21(27)26-12-11-18-19(13-26)24-22(25-23(18)28)17-8-4-3-5-9-17/h3-10H,11-14H2,1-2H3,(H,24,25,28)
• InChIKey: LEEQXHRALVRLIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(2,3-dimethylphenoxy)acetyl]-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[2-(2,3-dimethylphenoxy)acetyl]-2-phenyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(2,3-dimethylphenoxy)acetyl]-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): 2.9015353
• LogD (pH = 7.4): 2.892256
• Log P: 2.901658
• 摩尔折射率: 112.051 cm^3
• 极化性: 42.13519 Å^3
• 极化表面积: 71.0 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: 4
• 质子供体: 1
• Log P: 3.74
• LOG S: -5.23
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 4