2-(propan-2-yl)-5-(1-{2-[4-(propan-2-yl)piperazin-1-yl]ethyl}-1H-imidazol-2-yl)pyrimidine

• ChemBase ID: 722660
• Molecular Formular: C19H30N6
• Molecular Mass: 342.4817
• Monoisotopic Mass: 342.25319499
• SMILES: c1(n(ccn1)CCN1CCN(CC1)C(C)C)c1cnc(nc1)C(C)C
• Canonical SMILES: CC(N1CCN(CC1)CCn1ccnc1c1cnc(nc1)C(C)C)C
• InChI: InChI=1S/C19H30N6/c1-15(2)18-21-13-17(14-22-18)19-20-5-6-25(19)12-9-23-7-10-24(11-8-23)16(3)4/h5-6,13-16H,7-12H2,1-4H3
• InChIKey: VLRMXOAGUJHIAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yl)-5-(1-{2-[4-(propan-2-yl)piperazin-1-yl]ethyl}-1H-imidazol-2-yl)pyrimidine
• IUPAC Traditional name: 2-isopropyl-5-{1-[2-(4-isopropylpiperazin-1-yl)ethyl]imidazol-2-yl}pyrimidine
• Synonyms: 2-isopropyl-5-{1-[2-(4-isopropylpiperazin-1-yl)ethyl]-1H-imidazol-2-yl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.0376652
• LogD (pH = 7.4): 1.0397165
• Log P: 2.4598453
• Molar Refractivity: 112.7378 cm^3
• Polarizability: 39.90442 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.01
• LOG S: -1.55
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 6