6-[1-(furan-2-ylmethyl)piperidin-3-yl]-2-(pyrazin-2-yl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 762890
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: c1(nc(cc(=O)[nH]1)C1CN(Cc2occc2)CCC1)c1nccnc1
• Canonical SMILES: O=c1cc(nc([nH]1)c1cnccn1)C1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C18H19N5O2/c24-17-9-15(21-18(22-17)16-10-19-5-6-20-16)13-3-1-7-23(11-13)12-14-4-2-8-25-14/h2,4-6,8-10,13H,1,3,7,11-12H2,(H,21,22,24)
• InChIKey: OKBLEDSFCQDKRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[1-(furan-2-ylmethyl)piperidin-3-yl]-2-(pyrazin-2-yl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-[1-(furan-2-ylmethyl)piperidin-3-yl]-2-(pyrazin-2-yl)-3H-pyrimidin-4-one
• Synonyms: 6-[1-(2-furylmethyl)piperidin-3-yl]-2-pyrazin-2-ylpyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.941125
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.470544
• LogD (pH = 7.4): -0.74894434
• Log P: -0.060843922
• Molar Refractivity: 93.5787 cm^3
• Polarizability: 35.17989 Å^3
• Polar Surface Area: 83.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.46
• LOG S: -2.05
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 4