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

• ChemBase ID: 559822
• Molecular Formular: C12H12N6O2
• Molecular Mass: 272.26268
• Monoisotopic Mass: 272.10217365
• SMILES: c12c(nc([nH]c1=O)N)CN(C(=O)c1nccnc1)CC2
• Canonical SMILES: O=C(c1cnccn1)N1CCc2c(C1)nc([nH]c2=O)N
• InChI: InChI=1S/C12H12N6O2/c13-12-16-9-6-18(4-1-7(9)10(19)17-12)11(20)8-5-14-2-3-15-8/h2-3,5H,1,4,6H2,(H3,13,16,17,19)
• InChIKey: RHDHQBZDYKXNEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.08093
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.9847014
• LogD (pH = 7.4): -1.9761381
• Log P: -1.9679617
• Molar Refractivity: 70.1195 cm^3
• Polarizability: 25.755587 Å^3
• Polar Surface Area: 113.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.38
• LOG S: -1.32
• Polar Surface Area: 117.86 Å^2
• Rotatable Bonds: 1