N-[1-(furan-2-carbonyl)piperidin-3-yl]-2-methyl-5-propylpyrimidin-4-amine

• ChemBase ID: 831143
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1(nc(ncc1CCC)C)NC1CN(C(=O)c2occc2)CCC1
• Canonical SMILES: CCCc1cnc(nc1NC1CCCN(C1)C(=O)c1ccco1)C
• InChI: InChI=1S/C18H24N4O2/c1-3-6-14-11-19-13(2)20-17(14)21-15-7-4-9-22(12-15)18(23)16-8-5-10-24-16/h5,8,10-11,15H,3-4,6-7,9,12H2,1-2H3,(H,19,20,21)
• InChIKey: RTDUBRZNOLGCMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(furan-2-carbonyl)piperidin-3-yl]-2-methyl-5-propylpyrimidin-4-amine
• IUPAC Traditional name: N-[1-(furan-2-carbonyl)piperidin-3-yl]-2-methyl-5-propylpyrimidin-4-amine
• Synonyms: N-[1-(2-furoyl)piperidin-3-yl]-2-methyl-5-propylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.686352
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9064099
• LogD (pH = 7.4): 2.5897639
• Log P: 2.6129496
• Molar Refractivity: 94.6601 cm^3
• Polarizability: 34.682453 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.09
• LOG S: -4.24
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5