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

• ChemBase ID: 617036
• Molecular Formular: C19H22N6
• Molecular Mass: 334.41818
• Monoisotopic Mass: 334.19059473
• SMILES: n1c(N2CCC(c3c(cn[nH]3)Cc3ccccc3)CC2)nccc1N
• Canonical SMILES: Nc1ccnc(n1)N1CCC(CC1)c1[nH]ncc1Cc1ccccc1
• InChI: InChI=1S/C19H22N6/c20-17-6-9-21-19(23-17)25-10-7-15(8-11-25)18-16(13-22-24-18)12-14-4-2-1-3-5-14/h1-6,9,13,15H,7-8,10-12H2,(H,22,24)(H2,20,21,23)
• InChIKey: RCCNSFMMENVZJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.06591
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.84644
• LogD (pH = 7.4): 2.922777
• Log P: 3.1113114
• Molar Refractivity: 102.2755 cm^3
• Polarizability: 36.972076 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: 3.79
• LOG S: -4.88
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 4