1-[(2-aminopyrimidin-5-yl)methyl]-N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]piperidine-4-carboxamide

• ChemBase ID: 856522
• Molecular Formular: C22H27N7O
• Molecular Mass: 405.49608
• Monoisotopic Mass: 405.22770852
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2CCN(Cc3cnc(nc3)N)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1cnc(nc1)N)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C22H27N7O/c1-15-11-16(2)29(27-15)20-5-3-19(4-6-20)26-21(30)18-7-9-28(10-8-18)14-17-12-24-22(23)25-13-17/h3-6,11-13,18H,7-10,14H2,1-2H3,(H,26,30)(H2,23,24,25)
• InChIKey: UDNGCIYRLRIAMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-aminopyrimidin-5-yl)methyl]-N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-[(2-aminopyrimidin-5-yl)methyl]-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]piperidine-4-carboxamide
• Synonyms: 1-[(2-amino-5-pyrimidinyl)methyl]-N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.203958
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.5159001
• LogD (pH = 7.4): 1.2168461
• Log P: 1.7651548
• Molar Refractivity: 120.6735 cm^3
• Polarizability: 44.754063 Å^3
• Polar Surface Area: 101.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.51
• LOG S: -4.7
• Polar Surface Area: 101.96 Å^2
• Rotatable Bonds: 5