N-{2-[1-(furan-2-ylmethyl)piperidin-3-yl]ethyl}pyrimidine-5-carboxamide

• ChemBase ID: 577702
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: C(=O)(c1cncnc1)NCCC1CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(c1cncnc1)NCCC1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C17H22N4O2/c22-17(15-9-18-13-19-10-15)20-6-5-14-3-1-7-21(11-14)12-16-4-2-8-23-16/h2,4,8-10,13-14H,1,3,5-7,11-12H2,(H,20,22)
• InChIKey: BJAPGDCDZIISTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[1-(furan-2-ylmethyl)piperidin-3-yl]ethyl}pyrimidine-5-carboxamide
• IUPAC Traditional name: N-{2-[1-(furan-2-ylmethyl)piperidin-3-yl]ethyl}pyrimidine-5-carboxamide
• Synonyms: N-{2-[1-(2-furylmethyl)piperidin-3-yl]ethyl}pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 88.571 cm^3
• Polarizability: 33.3735 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.856757
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2117136
• LogD (pH = 7.4): -0.51850605
• Log P: 0.8407471

供应商提供(Chembridge)

• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 0.67
• LOG S: -2.06