5-chloro-2-(2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,3-oxazole-4-carbonyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 403199
• Molecular Formular: C22H23ClN6O2
• Molecular Mass: 438.91002
• Monoisotopic Mass: 438.15710169
• SMILES: c1(nc(oc1)CN1CCN(c2ncccn2)CC1)C(=O)N1Cc2c(CC1)c(Cl)ccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2Cl)c1coc(n1)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C22H23ClN6O2/c23-18-4-1-3-16-13-29(8-5-17(16)18)21(30)19-15-31-20(26-19)14-27-9-11-28(12-10-27)22-24-6-2-7-25-22/h1-4,6-7,15H,5,8-14H2
• InChIKey: GZLIXDDVRBKTRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,3-oxazole-4-carbonyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 5-chloro-2-(2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,3-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline
• Synonyms: 5-chloro-2-[(2-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}-1,3-oxazol-4-yl)carbonyl]-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.30509
• LogD (pH = 7.4): 2.472847
• Log P: 2.4754648
• Molar Refractivity: 119.0228 cm^3
• Polarizability: 44.397484 Å^3
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.33
• LOG S: -2.87
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 4