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

• ChemBase ID: 531477
• Molecular Formular: C19H20N6O2
• Molecular Mass: 364.4011
• Monoisotopic Mass: 364.16477391
• SMILES: c12c(nc([nH]c1=O)c1ncccc1)CN(C(=O)Cn1c(ncc1)CC)CC2
• Canonical SMILES: CCc1nccn1CC(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccccn1
• InChI: InChI=1S/C19H20N6O2/c1-2-16-21-8-10-24(16)12-17(26)25-9-6-13-15(11-25)22-18(23-19(13)27)14-5-3-4-7-20-14/h3-5,7-8,10H,2,6,9,11-12H2,1H3,(H,22,23,27)
• InChIKey: HJIHFFVYQJGMPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.703895
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8538483
• LogD (pH = 7.4): -0.06492231
• Log P: 0.006176361
• Molar Refractivity: 99.8956 cm^3
• Polarizability: 37.483696 Å^3
• Polar Surface Area: 92.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.73
• LOG S: -2.48
• Polar Surface Area: 96.77 Å^2
• Rotatable Bonds: 4