2-(4-{[2-(benzylamino)pyrimidin-5-yl]methyl}morpholin-3-yl)-1-(2,5-dihydro-1H-pyrrol-1-yl)ethan-1-one

• ChemBase ID: 638938
• Molecular Formular: C22H27N5O2
• Molecular Mass: 393.48208
• Monoisotopic Mass: 393.21647513
• SMILES: C(=O)(CC1N(Cc2cnc(nc2)NCc2ccccc2)CCOC1)N1CC=CC1
• Canonical SMILES: O=C(N1CC=CC1)CC1COCCN1Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C22H27N5O2/c28-21(26-8-4-5-9-26)12-20-17-29-11-10-27(20)16-19-14-24-22(25-15-19)23-13-18-6-2-1-3-7-18/h1-7,14-15,20H,8-13,16-17H2,(H,23,24,25)
• InChIKey: XPQIWFBPWNHXIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[2-(benzylamino)pyrimidin-5-yl]methyl}morpholin-3-yl)-1-(2,5-dihydro-1H-pyrrol-1-yl)ethan-1-one
• IUPAC Traditional name: 2-(4-{[2-(benzylamino)pyrimidin-5-yl]methyl}morpholin-3-yl)-1-(2,5-dihydropyrrol-1-yl)ethanone
• Synonyms: N-benzyl-5-({3-[2-(2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethyl]-4-morpholinyl}methyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.624545
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.6430782
• LogD (pH = 7.4): 1.3931028
• Log P: 1.4195324
• Molar Refractivity: 115.5113 cm^3
• Polarizability: 43.09412 Å^3
• Polar Surface Area: 70.59 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: 0.97
• LOG S: -2.9
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 7