6-(1,2-oxazinan-2-yl)-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyridine-3-carboxamide

• ChemBase ID: 773076
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: c1(n(ccn1)CCCNC(=O)c1cnc(N2OCCCC2)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(nc1)N1CCCCO1)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C19H27N5O2/c1-15(2)18-20-9-12-23(18)10-5-8-21-19(25)16-6-7-17(22-14-16)24-11-3-4-13-26-24/h6-7,9,12,14-15H,3-5,8,10-11,13H2,1-2H3,(H,21,25)
• InChIKey: HHAMIWWERDOQRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1,2-oxazinan-2-yl)-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyridine-3-carboxamide
• IUPAC Traditional name: N-[3-(2-isopropylimidazol-1-yl)propyl]-6-(1,2-oxazinan-2-yl)pyridine-3-carboxamide
• Synonyms: N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]-6-(1,2-oxazinan-2-yl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.334848
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3007504
• LogD (pH = 7.4): 2.1152456
• Log P: 2.2734318
• Molar Refractivity: 111.4535 cm^3
• Polarizability: 38.11883 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.13
• LOG S: -5.42
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6