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

• ChemBase ID: 338291
• Molecular Formular: C20H22N6O2
• Molecular Mass: 378.42768
• Monoisotopic Mass: 378.18042397
• SMILES: c12c(nc([nH]c1=O)c1ccncc1)CN(C(=O)CCCn1c(ncc1)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)c1ccncc1)CCCn1ccnc1C
• InChI: InChI=1S/C20H22N6O2/c1-14-22-9-12-25(14)10-2-3-18(27)26-11-6-16-17(13-26)23-19(24-20(16)28)15-4-7-21-8-5-15/h4-5,7-9,12H,2-3,6,10-11,13H2,1H3,(H,23,24,28)
• InChIKey: YEWDQVNSYJUNQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.003987
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4490783
• LogD (pH = 7.4): -0.6860261
• Log P: -0.5477108
• Molar Refractivity: 105.0951 cm^3
• Polarizability: 39.315517 Å^3
• Polar Surface Area: 92.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.37
• LOG S: -2.27
• Polar Surface Area: 96.77 Å^2
• Rotatable Bonds: 5