N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase ID: 316208
• Molecular Formular: C19H17N3O4
• Molecular Mass: 351.35598
• Monoisotopic Mass: 351.12190604
• SMILES: n12c(=O)c(cnc1c(ccc2)O)C(=O)NC[C@@H]1Oc2c(CC1)cccc2
• Canonical SMILES: O=C(c1cnc2n(c1=O)cccc2O)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C19H17N3O4/c23-15-5-3-9-22-17(15)20-11-14(19(22)25)18(24)21-10-13-8-7-12-4-1-2-6-16(12)26-13/h1-6,9,11,13,23H,7-8,10H2,(H,21,24)/t13-/m1/s1
• InChIKey: PKJKDAQGSDCSCL-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-9-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• Synonyms: N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.326444
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4834275
• LogD (pH = 7.4): 1.4783796
• Log P: 1.4834924
• Molar Refractivity: 95.8227 cm^3
• Polarizability: 35.755924 Å^3
• Polar Surface Area: 91.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.2
• LOG S: -2.79
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 3