N-benzyl-5-{[3-(morpholin-4-yl)azetidin-1-yl]methyl}pyrimidin-2-amine

• ChemBase ID: 698455
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: N1(CC(N2CCOCC2)C1)Cc1cnc(nc1)NCc1ccccc1
• Canonical SMILES: O1CCN(CC1)C1CN(C1)Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C19H25N5O/c1-2-4-16(5-3-1)10-20-19-21-11-17(12-22-19)13-23-14-18(15-23)24-6-8-25-9-7-24/h1-5,11-12,18H,6-10,13-15H2,(H,20,21,22)
• InChIKey: LKXYZQUYUNFBSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-5-{[3-(morpholin-4-yl)azetidin-1-yl]methyl}pyrimidin-2-amine
• IUPAC Traditional name: N-benzyl-5-{[3-(morpholin-4-yl)azetidin-1-yl]methyl}pyrimidin-2-amine
• Synonyms: N-benzyl-5-[(3-morpholin-4-ylazetidin-1-yl)methyl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 0.3010414
• LogD (pH = 7.4): 1.4710758
• Log P: 1.5555557
• Molar Refractivity: 100.8122 cm^3
• Polarizability: 38.129665 Å^3
• Polar Surface Area: 53.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.624554
• H Acceptors: 6
• H Donor: 1

供应商提供(Chembridge)

• Log P: -0.03
• LOG S: -0.64
• Polar Surface Area: 53.52 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1