3-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)-1-[4-(propan-2-yl)piperazin-1-yl]propan-1-one

• ChemBase ID: 745517
• Molecular Formular: C22H31N5O
• Molecular Mass: 381.51444
• Monoisotopic Mass: 381.25286064
• SMILES: N1(C(=O)CCNCc2cnc(nc2)c2cc(ccc2)C)CCN(CC1)C(C)C
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CNCCC(=O)N1CCN(CC1)C(C)C
• InChI: InChI=1S/C22H31N5O/c1-17(2)26-9-11-27(12-10-26)21(28)7-8-23-14-19-15-24-22(25-16-19)20-6-4-5-18(3)13-20/h4-6,13,15-17,23H,7-12,14H2,1-3H3
• InChIKey: KYLHHTYSSSTIRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)-1-[4-(propan-2-yl)piperazin-1-yl]propan-1-one
• IUPAC Traditional name: 1-(4-isopropylpiperazin-1-yl)-3-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)propan-1-one
• Synonyms: 3-(4-isopropylpiperazin-1-yl)-N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-3-oxopropan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4546509
• LogD (pH = 7.4): 0.96597856
• Log P: 2.4037354
• Molar Refractivity: 124.0397 cm^3
• Polarizability: 44.382526 Å^3
• Polar Surface Area: 61.36 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: 2.92
• LOG S: -4.47
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 7