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

• ChemBase ID: 453362
• Molecular Formular: C19H25ClN4
• Molecular Mass: 344.8816
• Monoisotopic Mass: 344.1767745
• SMILES: n1c(nccc1CN1CCN(Cc2ccc(Cl)cc2)CC1)C(C)C
• Canonical SMILES: Clc1ccc(cc1)CN1CCN(CC1)Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C19H25ClN4/c1-15(2)19-21-8-7-18(22-19)14-24-11-9-23(10-12-24)13-16-3-5-17(20)6-4-16/h3-8,15H,9-14H2,1-2H3
• InChIKey: DQFSOXKCDNYHPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({4-[(4-chlorophenyl)methyl]piperazin-1-yl}methyl)-2-(propan-2-yl)pyrimidine
• IUPAC Traditional name: 4-({4-[(4-chlorophenyl)methyl]piperazin-1-yl}methyl)-2-isopropylpyrimidine
• Synonyms: 4-{[4-(4-chlorobenzyl)-1-piperazinyl]methyl}-2-isopropylpyrimidine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4263885
• LogD (pH = 7.4): 3.7997332
• Log P: 3.9488165
• Molar Refractivity: 100.0361 cm^3
• Polarizability: 38.812172 Å^3
• Polar Surface Area: 32.26 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 1.66
• LOG S: -2.12
• Polar Surface Area: 32.26 Å^2