4-amino-5-(1H-imidazol-2-yl)-2-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[2,3-d]pyrimidin-7-one

• ChemBase ID: 661469
• Molecular Formular: C14H17N7O2
• Molecular Mass: 315.33048
• Monoisotopic Mass: 315.14437282
• SMILES: c12nc(nc(c1C(c1ncc[nH]1)CC(=O)N2)N)N1CCOCC1
• Canonical SMILES: O=C1Nc2nc(nc(c2C(C1)c1[nH]ccn1)N)N1CCOCC1
• InChI: InChI=1S/C14H17N7O2/c15-11-10-8(12-16-1-2-17-12)7-9(22)18-13(10)20-14(19-11)21-3-5-23-6-4-21/h1-2,8H,3-7H2,(H,16,17)(H3,15,18,19,20,22)
• InChIKey: KGTNPFDEIZBPNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-(1H-imidazol-2-yl)-2-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[2,3-d]pyrimidin-7-one
• IUPAC Traditional name: 4-amino-5-(1H-imidazol-2-yl)-2-(morpholin-4-yl)-5H,6H,8H-pyrido[2,3-d]pyrimidin-7-one
• Synonyms: 4-amino-5-(1H-imidazol-2-yl)-2-morpholin-4-yl-5,8-dihydropyrido[2,3-d]pyrimidin-7(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.685831
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.4160515
• LogD (pH = 7.4): -0.10907161
• Log P: -0.054642223
• Molar Refractivity: 86.6764 cm^3
• Polarizability: 30.64533 Å^3
• Polar Surface Area: 122.05 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: -0.33
• LOG S: -2.56
• Polar Surface Area: 122.05 Å^2
• Rotatable Bonds: 2