N2-[1-(furan-2-carbonyl)piperidin-3-yl]-N4-methylpyrimidine-2,4-diamine

• ChemBase ID: 539711
• Molecular Formular: C15H19N5O2
• Molecular Mass: 301.34366
• Monoisotopic Mass: 301.15387487
• SMILES: N1(C(=O)c2occc2)CC(Nc2nc(ccn2)NC)CCC1
• Canonical SMILES: CNc1ccnc(n1)NC1CCCN(C1)C(=O)c1ccco1
• InChI: InChI=1S/C15H19N5O2/c1-16-13-6-7-17-15(19-13)18-11-4-2-8-20(10-11)14(21)12-5-3-9-22-12/h3,5-7,9,11H,2,4,8,10H2,1H3,(H2,16,17,18,19)
• InChIKey: ZPEFCLMXLVCPJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-[1-(furan-2-carbonyl)piperidin-3-yl]-N4-methylpyrimidine-2,4-diamine
• IUPAC Traditional name: N2-[1-(furan-2-carbonyl)piperidin-3-yl]-N4-methylpyrimidine-2,4-diamine
• Synonyms: N~2~-[1-(2-furoyl)piperidin-3-yl]-N~4~-methylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 83.29 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2
• Log P: 1.85
• LOG S: -2.98

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.854291
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.3913644
• LogD (pH = 7.4): 0.68453866
• Log P: 0.8940597
• Molar Refractivity: 85.9323 cm^3
• Polarizability: 30.483423 Å^3
• Polar Surface Area: 83.29 Å^2