5-{[4-(oxan-4-yl)piperazin-1-yl]methyl}-2-(pyridin-2-yl)pyrimidine

• ChemBase ID: 403995
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: N1(C2CCOCC2)CCN(Cc2cnc(nc2)c2ncccc2)CC1
• Canonical SMILES: O1CCC(CC1)N1CCN(CC1)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C19H25N5O/c1-2-6-20-18(3-1)19-21-13-16(14-22-19)15-23-7-9-24(10-8-23)17-4-11-25-12-5-17/h1-3,6,13-14,17H,4-5,7-12,15H2
• InChIKey: NVHQBOPNQQGKOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(oxan-4-yl)piperazin-1-yl]methyl}-2-(pyridin-2-yl)pyrimidine
• IUPAC Traditional name: 5-{[4-(oxan-4-yl)piperazin-1-yl]methyl}-2-(pyridin-2-yl)pyrimidine
• Synonyms: 2-pyridin-2-yl-5-{[4-(tetrahydro-2H-pyran-4-yl)piperazin-1-yl]methyl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.8212466
• LogD (pH = 7.4): -0.06846457
• Log P: 1.2249608
• Molar Refractivity: 108.6728 cm^3
• Polarizability: 38.63305 Å^3
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.79
• LOG S: -2.2
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 4