7-[2-(2-ethyl-1H-imidazol-1-yl)acetyl]-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 618228
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c12c(nc([nH]c1=O)c1ccccc1)CN(C(=O)Cn1c(ncc1)CC)CC2
• Canonical SMILES: CCc1nccn1CC(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccccc1
• InChI: InChI=1S/C20H21N5O2/c1-2-17-21-9-11-24(17)13-18(26)25-10-8-15-16(12-25)22-19(23-20(15)27)14-6-4-3-5-7-14/h3-7,9,11H,2,8,10,12-13H2,1H3,(H,22,23,27)
• InChIKey: DCJPZOQFBLVRAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(2-ethyl-1H-imidazol-1-yl)acetyl]-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[2-(2-ethylimidazol-1-yl)acetyl]-2-phenyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(2-ethyl-1H-imidazol-1-yl)acetyl]-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.012123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.021276226
• LogD (pH = 7.4): 0.77663267
• Log P: 0.8724927
• 摩尔折射率: 102.4245 cm^3
• 极化性: 38.35715 Å^3
• 极化表面积: 79.59 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: 1.81
• LOG S: -3.4
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 4