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

• ChemBase ID: 828900
• Molecular Formular: C20H16N6O2
• Molecular Mass: 372.38004
• Monoisotopic Mass: 372.13347378
• SMILES: c12c(nc([nH]c1=O)c1ccc(C(=O)N)cc1)CN(c1nccc(C#N)c1)CC2
• Canonical SMILES: N#Cc1ccnc(c1)N1CCc2c(C1)nc([nH]c2=O)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C20H16N6O2/c21-10-12-5-7-23-17(9-12)26-8-6-15-16(11-26)24-19(25-20(15)28)14-3-1-13(2-4-14)18(22)27/h1-5,7,9H,6,8,11H2,(H2,22,27)(H,24,25,28)
• InChIKey: HDUSOTVCYDOVFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.396588
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.1051407
• LogD (pH = 7.4): 1.0689182
• Log P: 1.1056591
• Molar Refractivity: 105.1904 cm^3
• Polarizability: 37.968056 Å^3
• Polar Surface Area: 124.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.88
• LOG S: -2.93
• Polar Surface Area: 128.76 Å^2
• Rotatable Bonds: 3