2-{4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-ylmethyl]phenyl}-6-(2,5-dimethylfuran-3-yl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 414807
• Molecular Formular: C23H25N3O2
• Molecular Mass: 375.4635
• Monoisotopic Mass: 375.19467706
• SMILES: c1(c2c(oc(c2)C)C)nc([nH]c(=O)c1)c1ccc(CN2[C@@H]3C[C@@H](C2)CC3)cc1
• Canonical SMILES: Cc1oc(c(c1)c1cc(=O)[nH]c(n1)c1ccc(cc1)CN1C[C@@H]2C[C@@H]1CC2)C
• InChI: InChI=1S/C23H25N3O2/c1-14-9-20(15(2)28-14)21-11-22(27)25-23(24-21)18-6-3-16(4-7-18)12-26-13-17-5-8-19(26)10-17/h3-4,6-7,9,11,17,19H,5,8,10,12-13H2,1-2H3,(H,24,25,27)/t17-,19-/m0/s1
• InChIKey: SMUUPXHKPHDDMR-HKUYNNGSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-ylmethyl]phenyl}-6-(2,5-dimethylfuran-3-yl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-{4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-ylmethyl]phenyl}-6-(2,5-dimethylfuran-3-yl)-3H-pyrimidin-4-one
• Synonyms: 2-{4-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-ylmethyl]phenyl}-6-(2,5-dimethyl-3-furyl)pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.903259
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.43542364
• LogD (pH = 7.4): 0.9086012
• Log P: 2.1377459
• Molar Refractivity: 111.611 cm^3
• Polarizability: 41.656696 Å^3
• Polar Surface Area: 57.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.56
• LOG S: -4.98
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 4