2-{4-[(4-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1,3-oxazol-2-yl)methyl]piperazin-1-yl}pyrimidine

• ChemBase ID: 659638
• Molecular Formular: C20H22N6O2S
• Molecular Mass: 410.49268
• Monoisotopic Mass: 410.15249497
• SMILES: c1(nc(oc1)CN1CCN(c2ncccn2)CC1)C(=O)N1Cc2c(scc2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)ccs2)c1coc(n1)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H22N6O2S/c27-19(26-6-2-17-15(12-26)3-11-29-17)16-14-28-18(23-16)13-24-7-9-25(10-8-24)20-21-4-1-5-22-20/h1,3-5,11,14H,2,6-10,12-13H2
• InChIKey: TYVVUHMBBPMDEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(4-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1,3-oxazol-2-yl)methyl]piperazin-1-yl}pyrimidine
• IUPAC Traditional name: 2-{4-[(4-{4H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1,3-oxazol-2-yl)methyl]piperazin-1-yl}pyrimidine
• Synonyms: 5-[(2-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}-1,3-oxazol-4-yl)carbonyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.6139275
• LogD (pH = 7.4): 1.7816837
• Log P: 1.7843016
• Molar Refractivity: 111.2183 cm^3
• Polarizability: 41.1997 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: 0.26
• LOG S: -2.17
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 4