N-[1-(furan-2-carbonyl)piperidin-3-yl]-6-methoxypyrimidin-4-amine

• ChemBase ID: 316458
• Molecular Formular: C15H18N4O3
• Molecular Mass: 302.32842
• Monoisotopic Mass: 302.13789046
• SMILES: N1(C(=O)c2occc2)CC(Nc2ncnc(c2)OC)CCC1
• Canonical SMILES: COc1ncnc(c1)NC1CCCN(C1)C(=O)c1ccco1
• InChI: InChI=1S/C15H18N4O3/c1-21-14-8-13(16-10-17-14)18-11-4-2-6-19(9-11)15(20)12-5-3-7-22-12/h3,5,7-8,10-11H,2,4,6,9H2,1H3,(H,16,17,18)
• InChIKey: MTSVGEXWOUHHTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(furan-2-carbonyl)piperidin-3-yl]-6-methoxypyrimidin-4-amine
• IUPAC Traditional name: N-[1-(furan-2-carbonyl)piperidin-3-yl]-6-methoxypyrimidin-4-amine
• Synonyms: N-[1-(2-furoyl)piperidin-3-yl]-6-methoxypyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.120302
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0922253
• LogD (pH = 7.4): 1.1780672
• Log P: 1.1792818
• Molar Refractivity: 82.5692 cm^3
• Polarizability: 30.04249 Å^3
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.99
• LOG S: -3.11
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 4