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

• ChemBase ID: 828136
• Molecular Formular: C18H20N6
• Molecular Mass: 320.3916
• Monoisotopic Mass: 320.17494467
• SMILES: n1c(N2CCC(c3c(cn[nH]3)c3ccccc3)CC2)nccc1N
• Canonical SMILES: Nc1ccnc(n1)N1CCC(CC1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C18H20N6/c19-16-6-9-20-18(22-16)24-10-7-14(8-11-24)17-15(12-21-23-17)13-4-2-1-3-5-13/h1-6,9,12,14H,7-8,10-11H2,(H,21,23)(H2,19,20,22)
• InChIKey: DTBLHULJOLVYEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.45703
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4019899
• LogD (pH = 7.4): 2.4782097
• Log P: 2.6667428
• Molar Refractivity: 97.6745 cm^3
• Polarizability: 36.57524 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.75
• LOG S: -4.74
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 3