6-(2-chlorophenyl)-2-[3-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase ID: 354594
• Molecular Formular: C21H20ClN3O
• Molecular Mass: 365.856
• Monoisotopic Mass: 365.12948996
• SMILES: c1(nc([nH]c(=O)c1)c1cc(CN2CCCC2)ccc1)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1c1cc(=O)[nH]c(n1)c1cccc(c1)CN1CCCC1
• InChI: InChI=1S/C21H20ClN3O/c22-18-9-2-1-8-17(18)19-13-20(26)24-21(23-19)16-7-5-6-15(12-16)14-25-10-3-4-11-25/h1-2,5-9,12-13H,3-4,10-11,14H2,(H,23,24,26)
• InChIKey: HVUWSZRJWFGPTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-chlorophenyl)-2-[3-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-(2-chlorophenyl)-2-[3-(pyrrolidin-1-ylmethyl)phenyl]-3H-pyrimidin-4-one
• Synonyms: 6-(2-chlorophenyl)-2-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.551726
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.446851
• LogD (pH = 7.4): 2.0698097
• Log P: 3.0057378
• Molar Refractivity: 106.5918 cm^3
• Polarizability: 40.179058 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: 3.85
• LOG S: -5.16
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4