N-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]imidazo[1,2-a]pyrimidine-2-carboxamide

• ChemBase ID: 465159
• Molecular Formular: C17H17ClN4O3
• Molecular Mass: 360.79488
• Monoisotopic Mass: 360.0989181
• SMILES: c1(nc2n(c1)cccn2)C(=O)NCC(COc1cc(c(cc1)Cl)C)O
• Canonical SMILES: OC(COc1ccc(c(c1)C)Cl)CNC(=O)c1cn2c(n1)nccc2
• InChI: InChI=1S/C17H17ClN4O3/c1-11-7-13(3-4-14(11)18)25-10-12(23)8-20-16(24)15-9-22-6-2-5-19-17(22)21-15/h2-7,9,12,23H,8,10H2,1H3,(H,20,24)
• InChIKey: HITNLXNPOGLSIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]imidazo[1,2-a]pyrimidine-2-carboxamide
• IUPAC Traditional name: N-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]imidazo[1,2-a]pyrimidine-2-carboxamide
• Synonyms: N-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]imidazo[1,2-a]pyrimidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9079895
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3986303
• LogD (pH = 7.4): 1.3986421
• Log P: 1.3986423
• Molar Refractivity: 94.7534 cm^3
• Polarizability: 35.364647 Å^3
• Polar Surface Area: 88.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.26
• LOG S: -3.76
• Polar Surface Area: 88.75 Å^2
• Rotatable Bonds: 6