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

• ChemBase ID: 609489
• Molecular Formular: C24H21N3O2
• Molecular Mass: 383.44244
• Monoisotopic Mass: 383.16337693
• SMILES: n1c([nH]c(=O)cc1c1cocc1)c1cc(CN2Cc3c(CC2)cccc3)ccc1
• Canonical SMILES: O=c1[nH]c(nc(c1)c1ccoc1)c1cccc(c1)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H21N3O2/c28-23-13-22(21-9-11-29-16-21)25-24(26-23)19-7-3-4-17(12-19)14-27-10-8-18-5-1-2-6-20(18)15-27/h1-7,9,11-13,16H,8,10,14-15H2,(H,25,26,28)
• InChIKey: BYRYWUQCTRCEPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(furan-3-yl)-2-[3-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)phenyl]-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]-6-(furan-3-yl)-3H-pyrimidin-4-one
• Synonyms: 2-[3-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)phenyl]-6-(3-furyl)pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.069307
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1452018
• LogD (pH = 7.4): 2.8820353
• Log P: 3.2142735
• Molar Refractivity: 114.6816 cm^3
• Polarizability: 42.849293 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: 3.97
• LOG S: -5.39
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 4