4-{[3-methyl-4-(propan-2-yl)piperazin-1-yl]methyl}-2-(propan-2-yl)pyrimidine

• ChemBase ID: 858012
• Molecular Formular: C16H28N4
• Molecular Mass: 276.42032
• Monoisotopic Mass: 276.23139692
• SMILES: N1(C(CN(Cc2nc(ncc2)C(C)C)CC1)C)C(C)C
• Canonical SMILES: CC(N1CCN(CC1C)Cc1ccnc(n1)C(C)C)C
• InChI: InChI=1S/C16H28N4/c1-12(2)16-17-7-6-15(18-16)11-19-8-9-20(13(3)4)14(5)10-19/h6-7,12-14H,8-11H2,1-5H3
• InChIKey: FBRNKLMOMFJXFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-methyl-4-(propan-2-yl)piperazin-1-yl]methyl}-2-(propan-2-yl)pyrimidine
• IUPAC Traditional name: 2-isopropyl-4-[(4-isopropyl-3-methylpiperazin-1-yl)methyl]pyrimidine
• Synonyms: 2-isopropyl-4-[(4-isopropyl-3-methylpiperazin-1-yl)methyl]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.23324561
• LogD (pH = 7.4): 1.5147009
• Log P: 2.8295605
• Molar Refractivity: 84.2049 cm^3
• Polarizability: 32.897243 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.9
• LOG S: -0.98
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4