6-(2-chlorophenyl)-2-{4-[(2-methylpyrrolidin-1-yl)methyl]phenyl}-3,4-dihydropyrimidin-4-one

• ChemBase ID: 791368
• Molecular Formular: C22H22ClN3O
• Molecular Mass: 379.88258
• Monoisotopic Mass: 379.14514002
• SMILES: c1(nc([nH]c(=O)c1)c1ccc(CN2C(CCC2)C)cc1)c1c(Cl)cccc1
• Canonical SMILES: CC1CCCN1Cc1ccc(cc1)c1nc(cc(=O)[nH]1)c1ccccc1Cl
• InChI: InChI=1S/C22H22ClN3O/c1-15-5-4-12-26(15)14-16-8-10-17(11-9-16)22-24-20(13-21(27)25-22)18-6-2-3-7-19(18)23/h2-3,6-11,13,15H,4-5,12,14H2,1H3,(H,24,25,27)
• InChIKey: GABCFDAWWTWPSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-chlorophenyl)-2-{4-[(2-methylpyrrolidin-1-yl)methyl]phenyl}-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-(2-chlorophenyl)-2-{4-[(2-methylpyrrolidin-1-yl)methyl]phenyl}-3H-pyrimidin-4-one
• Synonyms: 6-(2-chlorophenyl)-2-{4-[(2-methylpyrrolidin-1-yl)methyl]phenyl}pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.716117
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6497662
• LogD (pH = 7.4): 1.9868772
• Log P: 3.1184037
• Molar Refractivity: 111.0106 cm^3
• Polarizability: 42.02197 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.37
• LOG S: -5.7
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4