2-[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]pyrimidin-4-amine

• ChemBase ID: 713525
• Molecular Formular: C19H22N6
• Molecular Mass: 334.41818
• Monoisotopic Mass: 334.19059473
• SMILES: c1(nc(ccn1)N)N1CC(c2c(cn[nH]2)Cc2ccccc2)CCC1
• Canonical SMILES: Nc1ccnc(n1)N1CCCC(C1)c1[nH]ncc1Cc1ccccc1
• InChI: InChI=1S/C19H22N6/c20-17-8-9-21-19(23-17)25-10-4-7-15(13-25)18-16(12-22-24-18)11-14-5-2-1-3-6-14/h1-3,5-6,8-9,12,15H,4,7,10-11,13H2,(H,22,24)(H2,20,21,23)
• InChIKey: BUVFHDYGOQVBBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]pyrimidin-4-amine
• IUPAC Traditional name: 2-[3-(4-benzyl-2H-pyrazol-3-yl)piperidin-1-yl]pyrimidin-4-amine
• Synonyms: 2-[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.993063
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8903946
• LogD (pH = 7.4): 2.9664972
• Log P: 3.1528683
• Molar Refractivity: 102.1767 cm^3
• Polarizability: 36.971684 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.8
• LOG S: -4.88
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 4