5-[4-oxo-2-(pyridin-2-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 541059
• Molecular Formular: C16H14N6O3
• Molecular Mass: 338.32076
• Monoisotopic Mass: 338.11273834
• SMILES: c1(C(=O)N2Cc3c(c(=O)[nH]c(n3)c3ncccc3)CC2)cc(=O)[nH][nH]1
• Canonical SMILES: O=C(c1[nH][nH]c(=O)c1)N1CCc2c(C1)nc([nH]c2=O)c1ccccn1
• InChI: InChI=1S/C16H14N6O3/c23-13-7-11(20-21-13)16(25)22-6-4-9-12(8-22)18-14(19-15(9)24)10-3-1-2-5-17-10/h1-3,5,7H,4,6,8H2,(H,18,19,24)(H2,20,21,23)
• InChIKey: ICGDDUAZNASYMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-oxo-2-(pyridin-2-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 5-[4-oxo-2-(pyridin-2-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1,2-dihydropyrazol-3-one
• Synonyms: 7-[(5-oxo-2,5-dihydro-1H-pyrazol-3-yl)carbonyl]-2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.9198594
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.024853
• LogD (pH = 7.4): -2.6515062
• Log P: -1.4297676
• Molar Refractivity: 99.7808 cm^3
• Polarizability: 32.600407 Å^3
• Polar Surface Area: 115.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.61
• LOG S: -2.46
• Polar Surface Area: 127.6 Å^2
• Rotatable Bonds: 2