N-[3-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)propyl]pyrimidin-2-amine

• ChemBase ID: 754599
• Molecular Formular: C12H16ClN5
• Molecular Mass: 265.74194
• Monoisotopic Mass: 265.10942322
• SMILES: n1n(c(c(c1C)Cl)C)CCCNc1ncccn1
• Canonical SMILES: Cc1nn(c(c1Cl)C)CCCNc1ncccn1
• InChI: InChI=1S/C12H16ClN5/c1-9-11(13)10(2)18(17-9)8-4-7-16-12-14-5-3-6-15-12/h3,5-6H,4,7-8H2,1-2H3,(H,14,15,16)
• InChIKey: FIOGNVVDUYSMIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)propyl]pyrimidin-2-amine
• IUPAC Traditional name: N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]pyrimidin-2-amine
• Synonyms: N-[3-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)propyl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.83121
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4217536
• LogD (pH = 7.4): 1.4257652
• Log P: 1.4258164
• Molar Refractivity: 85.2659 cm^3
• Polarizability: 26.97708 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.56
• LOG S: -3.63
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 5