7-(6-aminopyridine-3-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 376916
• Molecular Formular: C13H13N5O2
• Molecular Mass: 271.27462
• Monoisotopic Mass: 271.10692468
• SMILES: c12c(nc[nH]c1=O)CN(C(=O)c1cnc(cc1)N)CC2
• Canonical SMILES: Nc1ccc(cn1)C(=O)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C13H13N5O2/c14-11-2-1-8(5-15-11)13(20)18-4-3-9-10(6-18)16-7-17-12(9)19/h1-2,5,7H,3-4,6H2,(H2,14,15)(H,16,17,19)
• InChIKey: LIXULEUKROYQAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(6-aminopyridine-3-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 7-(6-aminopyridine-3-carbonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 7-[(6-amino-3-pyridinyl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.36511
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3270507
• LogD (pH = 7.4): -1.1499997
• Log P: -1.1429279
• Molar Refractivity: 74.373 cm^3
• Polarizability: 26.596699 Å^3
• Polar Surface Area: 100.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.96
• LOG S: -1.67
• Polar Surface Area: 104.97 Å^2
• Rotatable Bonds: 1