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

• ChemBase ID: 325727
• Molecular Formular: C18H20N6
• Molecular Mass: 320.3916
• Monoisotopic Mass: 320.17494467
• SMILES: c1(nc(ccn1)N)N1CC(c2c(cn[nH]2)c2ccccc2)CCC1
• Canonical SMILES: Nc1ccnc(n1)N1CCCC(C1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C18H20N6/c19-16-8-9-20-18(22-16)24-10-4-7-14(12-24)17-15(11-21-23-17)13-5-2-1-3-6-13/h1-3,5-6,8-9,11,14H,4,7,10,12H2,(H,21,23)(H2,19,20,22)
• InChIKey: LORGHJNXONYDKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3971405
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.445929
• LogD (pH = 7.4): 2.5219305
• Log P: 2.7082996
• Molar Refractivity: 97.5757 cm^3
• Polarizability: 36.575016 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: 3.77
• LOG S: -4.76
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 3