4,6-dimethyl-2-[({5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]furan-2-yl}methyl)sulfanyl]pyrimidine

• ChemBase ID: 472851
• Molecular Formular: C17H18N4O3S
• Molecular Mass: 358.41482
• Monoisotopic Mass: 358.10996146
• SMILES: n1c(c2oc(cc2)CSc2nc(cc(n2)C)C)onc1C1COCC1
• Canonical SMILES: Cc1nc(SCc2ccc(o2)c2onc(n2)C2CCOC2)nc(c1)C
• InChI: InChI=1S/C17H18N4O3S/c1-10-7-11(2)19-17(18-10)25-9-13-3-4-14(23-13)16-20-15(21-24-16)12-5-6-22-8-12/h3-4,7,12H,5-6,8-9H2,1-2H3
• InChIKey: NBDQTIDTZYRIMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-2-[({5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]furan-2-yl}methyl)sulfanyl]pyrimidine
• IUPAC Traditional name: 4,6-dimethyl-2-[({5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]furan-2-yl}methyl)sulfanyl]pyrimidine
• Synonyms: 4,6-dimethyl-2-[({5-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]-2-furyl}methyl)thio]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4917977
• LogD (pH = 7.4): 2.4957492
• Log P: 2.4958
• Molar Refractivity: 106.0322 cm^3
• Polarizability: 36.146927 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.01
• LOG S: -3.53
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 5