6-[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]pyrimidin-4-amine

• ChemBase ID: 839564
• Molecular Formular: C19H22N6
• Molecular Mass: 334.41818
• Monoisotopic Mass: 334.19059473
• SMILES: c1(c([nH]nc1)C1CCN(c2cc(ncn2)N)CC1)Cc1ccccc1
• Canonical SMILES: Nc1ncnc(c1)N1CCC(CC1)c1[nH]ncc1Cc1ccccc1
• InChI: InChI=1S/C19H22N6/c20-17-11-18(22-13-21-17)25-8-6-15(7-9-25)19-16(12-23-24-19)10-14-4-2-1-3-5-14/h1-5,11-13,15H,6-10H2,(H,23,24)(H2,20,21,22)
• InChIKey: XIJHZAYXKKRTCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]pyrimidin-4-amine
• IUPAC Traditional name: 6-[4-(4-benzyl-2H-pyrazol-3-yl)piperidin-1-yl]pyrimidin-4-amine
• Synonyms: 6-[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.065919
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.487044
• LogD (pH = 7.4): 2.8092957
• Log P: 3.026983
• Molar Refractivity: 102.643 cm^3
• Polarizability: 36.967796 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: 2.88
• LOG S: -4.1
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 4