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

• ChemBase编号: 592954
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c12c(nc([nH]c1=O)c1cnccc1)CN(C(=O)Cn1c(ncc1)CC)CC2
• Canonical SMILES: CCc1nccn1CC(=O)N1CCc2c(C1)nc([nH]c2=O)c1cccnc1
• InChI: InChI=1S/C19H20N6O2/c1-2-16-21-7-9-24(16)12-17(26)25-8-5-14-15(11-25)22-18(23-19(14)27)13-4-3-6-20-10-13/h3-4,6-7,9-10H,2,5,8,11-12H2,1H3,(H,22,23,27)
• InChIKey: KWLCMPLVVZBHJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.958003
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.240675
• LogD (pH = 7.4): -0.44230983
• Log P: -0.34975958
• 摩尔折射率: 100.2676 cm^3
• 极化性: 37.480064 Å^3
• 极化表面积: 92.48 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: 5
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.49
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 4