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

• ChemBase编号: 539653
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c12c(nc([nH]c1=O)c1cnccc1)CN(C(=O)Cc1c(C)cccc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)c1cccnc1)Cc1ccccc1C
• InChI: InChI=1S/C21H20N4O2/c1-14-5-2-3-6-15(14)11-19(26)25-10-8-17-18(13-25)23-20(24-21(17)27)16-7-4-9-22-12-16/h2-7,9,12H,8,10-11,13H2,1H3,(H,23,24,27)
• InChIKey: NBOGYPMOYNIJMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(2-methylphenyl)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-methylphenyl)acetyl]-2-(pyridin-3-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(2-methylphenyl)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: 8.951112
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4861503
• LogD (pH = 7.4): 1.4773284
• Log P: 1.4880005
• 摩尔折射率: 103.6127 cm^3
• 极化性: 38.794216 Å^3
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.01
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3