4-[(2-aminopyridin-3-yl)methyl]-N-cyclopropylpiperazine-2-carboxamide

• ChemBase ID: 387055
• Molecular Formular: C14H21N5O
• Molecular Mass: 275.34944
• Monoisotopic Mass: 275.17461032
• SMILES: C1(C(=O)NC2CC2)NCCN(Cc2c(nccc2)N)C1
• Canonical SMILES: O=C(C1NCCN(C1)Cc1cccnc1N)NC1CC1
• InChI: InChI=1S/C14H21N5O/c15-13-10(2-1-5-17-13)8-19-7-6-16-12(9-19)14(20)18-11-3-4-11/h1-2,5,11-12,16H,3-4,6-9H2,(H2,15,17)(H,18,20)
• InChIKey: GZZLBUFFOUKQMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-aminopyridin-3-yl)methyl]-N-cyclopropylpiperazine-2-carboxamide
• IUPAC Traditional name: 4-[(2-aminopyridin-3-yl)methyl]-N-cyclopropylpiperazine-2-carboxamide
• Synonyms: 4-[(2-amino-3-pyridinyl)methyl]-N-cyclopropyl-2-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.228694
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.162526
• LogD (pH = 7.4): -1.2050762
• Log P: -0.50118905
• Molar Refractivity: 77.9731 cm^3
• Polarizability: 29.94698 Å^3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.88
• LOG S: -1.77
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 4