4-[7-(3-methylbut-2-enoyl)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide

• ChemBase ID: 517866
• Molecular Formular: C19H20N4O3
• Molecular Mass: 352.3871
• Monoisotopic Mass: 352.15354052
• SMILES: c12c(nc([nH]c1=O)c1ccc(C(=O)N)cc1)CN(C(=O)C=C(C)C)CC2
• Canonical SMILES: CC(=CC(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccc(cc1)C(=O)N)C
• InChI: InChI=1S/C19H20N4O3/c1-11(2)9-16(24)23-8-7-14-15(10-23)21-18(22-19(14)26)13-5-3-12(4-6-13)17(20)25/h3-6,9H,7-8,10H2,1-2H3,(H2,20,25)(H,21,22,26)
• InChIKey: DZOJLPAMRFOELH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[7-(3-methylbut-2-enoyl)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide
• IUPAC Traditional name: 4-[7-(3-methylbut-2-enoyl)-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide
• Synonyms: 4-[7-(3-methylbut-2-enoyl)-4-oxo-3,4,5,6,7,8-hexahydropyrido[3,4-d]pyrimidin-2-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.996565
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5947152
• LogD (pH = 7.4): 0.58523476
• Log P: 0.5948413
• Molar Refractivity: 99.6881 cm^3
• Polarizability: 36.472748 Å^3
• Polar Surface Area: 104.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.35
• LOG S: -2.92
• Polar Surface Area: 109.15 Å^2
• Rotatable Bonds: 3