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

• ChemBase ID: 662201
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: N1(C(=O)c2occc2)CC(Nc2ncnc(c2)COC)CCC1
• Canonical SMILES: COCc1ncnc(c1)NC1CCCN(C1)C(=O)c1ccco1
• InChI: InChI=1S/C16H20N4O3/c1-22-10-13-8-15(18-11-17-13)19-12-4-2-6-20(9-12)16(21)14-5-3-7-23-14/h3,5,7-8,11-12H,2,4,6,9-10H2,1H3,(H,17,18,19)
• InChIKey: NSMVFMLIIICAHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.58118
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.684586
• LogD (pH = 7.4): 0.69955
• Log P: 0.6997442
• Molar Refractivity: 86.8374 cm^3
• Polarizability: 31.881016 Å^3
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.77
• LOG S: -2.52
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 5