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

• ChemBase ID: 525648
• Molecular Formular: C20H18N6O3
• Molecular Mass: 390.39532
• Monoisotopic Mass: 390.14403847
• SMILES: c12c(nc([nH]c1=O)c1ccc(C(=O)N)cc1)CN(C(=O)Cc1ncccn1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)c1ccc(cc1)C(=O)N)Cc1ncccn1
• InChI: InChI=1S/C20H18N6O3/c21-18(28)12-2-4-13(5-3-12)19-24-15-11-26(9-6-14(15)20(29)25-19)17(27)10-16-22-7-1-8-23-16/h1-5,7-8H,6,9-11H2,(H2,21,28)(H,24,25,29)
• InChIKey: NOVBLWXFMHMMDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.996569
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.12732956
• LogD (pH = 7.4): -0.13710609
• Log P: -0.12719338
• Molar Refractivity: 106.132 cm^3
• Polarizability: 39.02833 Å^3
• Polar Surface Area: 130.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.31
• LOG S: -3.62
• Polar Surface Area: 134.93 Å^2
• Rotatable Bonds: 4