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

• ChemBase ID: 523052
• Molecular Formular: C21H25N7O
• Molecular Mass: 391.4695
• Monoisotopic Mass: 391.21205846
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2CCN(c3nc(ncc3)N)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)c1ccnc(n1)N)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C21H25N7O/c1-14-13-15(2)28(26-14)18-5-3-17(4-6-18)24-20(29)16-8-11-27(12-9-16)19-7-10-23-21(22)25-19/h3-7,10,13,16H,8-9,11-12H2,1-2H3,(H,24,29)(H2,22,23,25)
• InChIKey: HGVJJBUDZRYCLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.212012
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.2080071
• LogD (pH = 7.4): 2.2773654
• Log P: 2.5262594
• Molar Refractivity: 116.8729 cm^3
• Polarizability: 42.52524 Å^3
• Polar Surface Area: 101.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.3
• LOG S: -4.02
• Polar Surface Area: 101.96 Å^2
• Rotatable Bonds: 4