5-chloro-4-[4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-2-methylpyrimidine

• ChemBase ID: 603884
• Molecular Formular: C18H21ClN4O2
• Molecular Mass: 360.83794
• Monoisotopic Mass: 360.13530361
• SMILES: c1(C(=O)N2C(CN(c3c(OC)cccc3)CC2)C)nc(ncc1Cl)C
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)C(=O)c1nc(C)ncc1Cl
• InChI: InChI=1S/C18H21ClN4O2/c1-12-11-22(15-6-4-5-7-16(15)25-3)8-9-23(12)18(24)17-14(19)10-20-13(2)21-17/h4-7,10,12H,8-9,11H2,1-3H3
• InChIKey: CPWLVSBTWXIQJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-4-[4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-2-methylpyrimidine
• IUPAC Traditional name: 5-chloro-4-[4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-2-methylpyrimidine
• Synonyms: 5-chloro-4-{[4-(2-methoxyphenyl)-2-methyl-1-piperazinyl]carbonyl}-2-methylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.792525
• LogD (pH = 7.4): 2.7928822
• Log P: 2.7928867
• Molar Refractivity: 98.0819 cm^3
• Polarizability: 36.823055 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.34
• LOG S: -3.83
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3