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

• ChemBase ID: 505925
• Molecular Formular: C19H22N6
• Molecular Mass: 334.41818
• Monoisotopic Mass: 334.19059473
• SMILES: n1c(N2CCC(c3[nH]nc(c3)Cc3ccccc3)CC2)ccnc1N
• Canonical SMILES: Nc1nccc(n1)N1CCC(CC1)c1[nH]nc(c1)Cc1ccccc1
• InChI: InChI=1S/C19H22N6/c20-19-21-9-6-18(22-19)25-10-7-15(8-11-25)17-13-16(23-24-17)12-14-4-2-1-3-5-14/h1-6,9,13,15H,7-8,10-12H2,(H,23,24)(H2,20,21,22)
• InChIKey: UFPRQLJQCRSMFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.875447
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6670829
• LogD (pH = 7.4): 2.7363205
• Log P: 2.9852276
• Molar Refractivity: 101.8517 cm^3
• Polarizability: 36.969124 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: 2.91
• LOG S: -4.12
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 4