5-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]-4-methyl-2-phenylpyrimidine

• ChemBase ID: 448726
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: C(=O)(c1c(nc(nc1)c1ccccc1)C)N1CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1cnc(nc1C)c1ccccc1
• InChI: InChI=1S/C21H28N4O/c1-5-18-14-24(11-12-25(18)15(2)3)21(26)19-13-22-20(23-16(19)4)17-9-7-6-8-10-17/h6-10,13,15,18H,5,11-12,14H2,1-4H3
• InChIKey: WSMVHNUBGMUKDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]-4-methyl-2-phenylpyrimidine
• IUPAC Traditional name: 5-(3-ethyl-4-isopropylpiperazine-1-carbonyl)-4-methyl-2-phenylpyrimidine
• Synonyms: 5-[(3-ethyl-4-isopropyl-1-piperazinyl)carbonyl]-4-methyl-2-phenylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.075167
• LogD (pH = 7.4): 2.8078744
• Log P: 3.3389604
• Molar Refractivity: 115.757 cm^3
• Polarizability: 40.799843 Å^3
• Polar Surface Area: 49.33 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: 2.81
• LOG S: -4.17
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4