4-oxo-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase ID: 357904
• Molecular Formular: C17H17N5O2S
• Molecular Mass: 355.41418
• Monoisotopic Mass: 355.11029581
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)NCc1nc(sc1)N1CCCC1
• Canonical SMILES: O=C(c1cnc2n(c1=O)cccc2)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C17H17N5O2S/c23-15(13-10-18-14-5-1-2-8-22(14)16(13)24)19-9-12-11-25-17(20-12)21-6-3-4-7-21/h1-2,5,8,10-11H,3-4,6-7,9H2,(H,19,23)
• InChIKey: WWNJDMUTNPASTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: 4-oxo-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}pyrido[1,2-a]pyrimidine-3-carboxamide
• Synonyms: 4-oxo-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.819234
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2044934
• LogD (pH = 7.4): 1.2048657
• Log P: 1.2048719
• Molar Refractivity: 96.464 cm^3
• Polarizability: 35.31227 Å^3
• Polar Surface Area: 77.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.5
• LOG S: -2.67
• Polar Surface Area: 79.6 Å^2
• Rotatable Bonds: 4