4-{4-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}-2-methyl-5-(propan-2-yl)pyrimidine

• ChemBase ID: 406552
• Molecular Formular: C18H27ClN6
• Molecular Mass: 362.90018
• Monoisotopic Mass: 362.19857257
• SMILES: c1(c(n(nc1C)C)Cl)CN1CCN(c2c(cnc(n2)C)C(C)C)CC1
• Canonical SMILES: Cc1ncc(c(n1)N1CCN(CC1)Cc1c(C)nn(c1Cl)C)C(C)C
• InChI: InChI=1S/C18H27ClN6/c1-12(2)15-10-20-14(4)21-18(15)25-8-6-24(7-9-25)11-16-13(3)22-23(5)17(16)19/h10,12H,6-9,11H2,1-5H3
• InChIKey: CJARKVQCXADVTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}-2-methyl-5-(propan-2-yl)pyrimidine
• IUPAC Traditional name: 4-{4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl}-5-isopropyl-2-methylpyrimidine
• Synonyms: 4-{4-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}-5-isopropyl-2-methylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.494562
• LogD (pH = 7.4): 2.8636029
• Log P: 2.9143052
• Molar Refractivity: 115.2431 cm^3
• Polarizability: 38.72666 Å^3
• Polar Surface Area: 50.08 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: 2.79
• LOG S: -3.22
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 4