1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-3-phenylpiperazine

• ChemBase ID: 695179
• Molecular Formular: C18H19N5O
• Molecular Mass: 321.37636
• Monoisotopic Mass: 321.15896025
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CC(NCC1)c1ccccc1
• Canonical SMILES: Cc1nc2n(c1C(=O)N1CCNC(C1)c1ccccc1)cccn2
• InChI: InChI=1S/C18H19N5O/c1-13-16(23-10-5-8-20-18(23)21-13)17(24)22-11-9-19-15(12-22)14-6-3-2-4-7-14/h2-8,10,15,19H,9,11-12H2,1H3
• InChIKey: RFLHTSBNGUYGSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-3-phenylpiperazine
• IUPAC Traditional name: 1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-3-phenylpiperazine
• Synonyms: 2-methyl-3-[(3-phenylpiperazin-1-yl)carbonyl]imidazo[1,2-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3013122
• LogD (pH = 7.4): 0.18862915
• Log P: 0.40497044
• Molar Refractivity: 93.1686 cm^3
• Polarizability: 34.76798 Å^3
• Polar Surface Area: 62.53 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: 0.81
• LOG S: -2.23
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 2