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

• ChemBase ID: 413164
• Molecular Formular: C14H14N4O2
• Molecular Mass: 270.28656
• Monoisotopic Mass: 270.11167571
• SMILES: [nH]1c(nc2c(c1=O)CCNC2)c1ccc(C(=O)N)cc1
• Canonical SMILES: NC(=O)c1ccc(cc1)c1nc2CNCCc2c(=O)[nH]1
• InChI: InChI=1S/C14H14N4O2/c15-12(19)8-1-3-9(4-2-8)13-17-11-7-16-6-5-10(11)14(20)18-13/h1-4,16H,5-7H2,(H2,15,19)(H,17,18,20)
• InChIKey: UHUBMEIFTRVUDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.077579
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.036253
• LogD (pH = 7.4): -1.3227899
• Log P: -0.7269417
• Molar Refractivity: 75.519 cm^3
• Polarizability: 27.818317 Å^3
• Polar Surface Area: 96.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.95
• LOG S: -1.98
• Polar Surface Area: 100.87 Å^2
• Rotatable Bonds: 2