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

• ChemBase ID: 706434
• Molecular Formular: C21H20ClN3O2
• Molecular Mass: 381.8554
• Monoisotopic Mass: 381.12440458
• SMILES: c1(nc([nH]c(=O)c1)c1ccc(CN2C[C@H](CC2)O)cc1)c1c(Cl)cccc1
• Canonical SMILES: O[C@H]1CCN(C1)Cc1ccc(cc1)c1nc(cc(=O)[nH]1)c1ccccc1Cl
• InChI: InChI=1S/C21H20ClN3O2/c22-18-4-2-1-3-17(18)19-11-20(27)24-21(23-19)15-7-5-14(6-8-15)12-25-10-9-16(26)13-25/h1-8,11,16,26H,9-10,12-13H2,(H,23,24,27)/t16-/m0/s1
• InChIKey: HPAKIRYKCCUNCW-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -0.54064023
• LogD (pH = 7.4): 1.1652187
• Log P: 1.9513961
• Molar Refractivity: 107.9097 cm^3
• Polarizability: 40.79888 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.03186
• H Acceptors: 4
• H Donor: 2

供应商提供(Chembridge)

• Log P: 2.6
• LOG S: -4.2
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2