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

• ChemBase ID: 654690
• Molecular Formular: C19H22N4O4
• Molecular Mass: 370.40238
• Monoisotopic Mass: 370.1641052
• SMILES: c12c(nc([nH]c1=O)c1ccc(C(=O)N)cc1)CN(C(=O)CCOCC)CC2
• Canonical SMILES: CCOCCC(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C19H22N4O4/c1-2-27-10-8-16(24)23-9-7-14-15(11-23)21-18(22-19(14)26)13-5-3-12(4-6-13)17(20)25/h3-6H,2,7-11H2,1H3,(H2,20,25)(H,21,22,26)
• InChIKey: WMGORLUFDQOXRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.996569
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.3718739
• LogD (pH = 7.4): -0.3813553
• Log P: -0.37174886
• Molar Refractivity: 100.9863 cm^3
• Polarizability: 37.440956 Å^3
• Polar Surface Area: 114.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.94
• LOG S: -2.7
• Polar Surface Area: 118.38 Å^2
• Rotatable Bonds: 6