5-({4-[(4-chlorophenyl)methyl]piperazin-1-yl}methyl)-N,N-dimethylpyrimidin-2-amine

• ChemBase ID: 555097
• Molecular Formular: C18H24ClN5
• Molecular Mass: 345.86966
• Monoisotopic Mass: 345.17202347
• SMILES: c1(ncc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cn1)N(C)C
• Canonical SMILES: CN(c1ncc(cn1)CN1CCN(CC1)Cc1ccc(cc1)Cl)C
• InChI: InChI=1S/C18H24ClN5/c1-22(2)18-20-11-16(12-21-18)14-24-9-7-23(8-10-24)13-15-3-5-17(19)6-4-15/h3-6,11-12H,7-10,13-14H2,1-2H3
• InChIKey: VWKNABIWJHCVJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({4-[(4-chlorophenyl)methyl]piperazin-1-yl}methyl)-N,N-dimethylpyrimidin-2-amine
• IUPAC Traditional name: 5-({4-[(4-chlorophenyl)methyl]piperazin-1-yl}methyl)-N,N-dimethylpyrimidin-2-amine
• Synonyms: 5-{[4-(4-chlorobenzyl)-1-piperazinyl]methyl}-N,N-dimethyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1889517
• LogD (pH = 7.4): 2.7149312
• Log P: 2.9535995
• Molar Refractivity: 101.1071 cm^3
• Polarizability: 38.182907 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.9
• LOG S: -2.34
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 5