N-{[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-yl]methyl}furan-2-carboxamide

• ChemBase ID: 353657
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: N1(C(=O)c2nc(nc(c2)C)C)CC(CNC(=O)c2occc2)CCC1
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1CCCC(C1)CNC(=O)c1ccco1
• InChI: InChI=1S/C18H22N4O3/c1-12-9-15(21-13(2)20-12)18(24)22-7-3-5-14(11-22)10-19-17(23)16-6-4-8-25-16/h4,6,8-9,14H,3,5,7,10-11H2,1-2H3,(H,19,23)
• InChIKey: NPYSWDDXMWCASX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-yl]methyl}furan-2-carboxamide
• IUPAC Traditional name: N-{[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-yl]methyl}furan-2-carboxamide
• Synonyms: N-({1-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]-3-piperidinyl}methyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0257635
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.76178616
• LogD (pH = 7.4): 0.76188946
• Log P: 0.7618909
• Molar Refractivity: 93.0442 cm^3
• Polarizability: 34.588524 Å^3
• Polar Surface Area: 88.33 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: 0.07
• LOG S: -3.74
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 4