2-amino-7-{pyrazolo[1,5-a]pyridine-3-carbonyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 742311
• Molecular Formular: C15H14N6O2
• Molecular Mass: 310.31066
• Monoisotopic Mass: 310.11782372
• SMILES: c1(C(=O)N2Cc3c(c(=O)[nH]c(n3)N)CC2)c2n(nc1)cccc2
• Canonical SMILES: O=C(c1cnn2c1cccc2)N1CCc2c(C1)nc([nH]c2=O)N
• InChI: InChI=1S/C15H14N6O2/c16-15-18-11-8-20(6-4-9(11)13(22)19-15)14(23)10-7-17-21-5-2-1-3-12(10)21/h1-3,5,7H,4,6,8H2,(H3,16,18,19,22)
• InChIKey: CSJXKNSPDMOWES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-7-{pyrazolo[1,5-a]pyridine-3-carbonyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 2-amino-7-{pyrazolo[1,5-a]pyridine-3-carbonyl}-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 2-amino-7-(pyrazolo[1,5-a]pyridin-3-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.080917
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.40274802
• LogD (pH = 7.4): -0.39666867
• Log P: -0.38853
• Molar Refractivity: 94.7252 cm^3
• Polarizability: 31.096117 Å^3
• Polar Surface Area: 105.09 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: -0.36
• LOG S: -2.47
• Polar Surface Area: 109.38 Å^2
• Rotatable Bonds: 1