2-amino-7-(3-hydroxypyridine-2-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 614891
• Molecular Formular: C13H13N5O3
• Molecular Mass: 287.27402
• Monoisotopic Mass: 287.1018393
• SMILES: c12c(nc([nH]c1=O)N)CN(C(=O)c1ncccc1O)CC2
• Canonical SMILES: Oc1cccnc1C(=O)N1CCc2c(C1)nc([nH]c2=O)N
• InChI: InChI=1S/C13H13N5O3/c14-13-16-8-6-18(5-3-7(8)11(20)17-13)12(21)10-9(19)2-1-4-15-10/h1-2,4,19H,3,5-6H2,(H3,14,16,17,20)
• InChIKey: BIWZZCXXUDDDIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-7-(3-hydroxypyridine-2-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 2-amino-7-(3-hydroxypyridine-2-carbonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 2-amino-7-[(3-hydroxypyridin-2-yl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.506087
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.4228945
• LogD (pH = 7.4): -0.65045583
• Log P: -0.40385458
• Molar Refractivity: 74.2573 cm^3
• Polarizability: 27.258152 Å^3
• Polar Surface Area: 120.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.04
• LOG S: -2.57
• Polar Surface Area: 125.2 Å^2
• Rotatable Bonds: 1