1-[(2-aminopyrimidin-5-yl)methyl]-N-[3-(furan-2-yl)phenyl]piperidine-4-carboxamide

• ChemBase ID: 432134
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: C(=O)(Nc1cc(c2occc2)ccc1)C1CCN(Cc2cnc(nc2)N)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1cnc(nc1)N)Nc1cccc(c1)c1ccco1
• InChI: InChI=1S/C21H23N5O2/c22-21-23-12-15(13-24-21)14-26-8-6-16(7-9-26)20(27)25-18-4-1-3-17(11-18)19-5-2-10-28-19/h1-5,10-13,16H,6-9,14H2,(H,25,27)(H2,22,23,24)
• InChIKey: FCNDBAOSTICKOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-aminopyrimidin-5-yl)methyl]-N-[3-(furan-2-yl)phenyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-[(2-aminopyrimidin-5-yl)methyl]-N-[3-(furan-2-yl)phenyl]piperidine-4-carboxamide
• Synonyms: 1-[(2-amino-5-pyrimidinyl)methyl]-N-[3-(2-furyl)phenyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.777444
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.19582412
• LogD (pH = 7.4): 1.5288265
• Log P: 2.0558767
• Molar Refractivity: 110.0977 cm^3
• Polarizability: 41.971004 Å^3
• Polar Surface Area: 97.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.81
• LOG S: -3.93
• Polar Surface Area: 97.28 Å^2
• Rotatable Bonds: 5