2-methyl-5-(3-phenylpiperazine-1-carbonyl)pyrimidine

• ChemBase ID: 583804
• Molecular Formular: C16H18N4O
• Molecular Mass: 282.34032
• Monoisotopic Mass: 282.14806122
• SMILES: N1(C(=O)c2cnc(nc2)C)CC(NCC1)c1ccccc1
• Canonical SMILES: Cc1ncc(cn1)C(=O)N1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C16H18N4O/c1-12-18-9-14(10-19-12)16(21)20-8-7-17-15(11-20)13-5-3-2-4-6-13/h2-6,9-10,15,17H,7-8,11H2,1H3
• InChIKey: ISBRPIJWMDOVPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-(3-phenylpiperazine-1-carbonyl)pyrimidine
• IUPAC Traditional name: 2-methyl-5-(3-phenylpiperazine-1-carbonyl)pyrimidine
• Synonyms: 2-methyl-5-[(3-phenylpiperazin-1-yl)carbonyl]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6999406
• LogD (pH = 7.4): 0.7930993
• Log P: 1.0095065
• Molar Refractivity: 81.2567 cm^3
• Polarizability: 30.893923 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.25
• LOG S: -2.36
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 2