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

• ChemBase ID: 542774
• Molecular Formular: C18H19N5O4
• Molecular Mass: 369.37456
• Monoisotopic Mass: 369.14370411
• SMILES: c12nc(nc(c1C(c1c3OCOc3ccc1)CC(=O)N2)N)N1CCOCC1
• Canonical SMILES: O=C1Nc2nc(nc(c2C(C1)c1cccc2c1OCO2)N)N1CCOCC1
• InChI: InChI=1S/C18H19N5O4/c19-16-14-11(10-2-1-3-12-15(10)27-9-26-12)8-13(24)20-17(14)22-18(21-16)23-4-6-25-7-5-23/h1-3,11H,4-9H2,(H3,19,20,21,22,24)
• InChIKey: FTAPUZKXILMFSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.733035
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.89814353
• LogD (pH = 7.4): 1.5451407
• Log P: 1.5654836
• Molar Refractivity: 100.0372 cm^3
• Polarizability: 36.28525 Å^3
• Polar Surface Area: 111.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.63
• LOG S: -3.29
• Polar Surface Area: 111.83 Å^2
• Rotatable Bonds: 2