4-ethyl-6-[4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperazin-1-yl]pyrimidine

• ChemBase ID: 574009
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: C(=O)(N1CCN(c2cc(ncn2)CC)CC1)C1Cc2c(OCC1)cccc2
• Canonical SMILES: CCc1ncnc(c1)N1CCN(CC1)C(=O)C1CCOc2c(C1)cccc2
• InChI: InChI=1S/C21H26N4O2/c1-2-18-14-20(23-15-22-18)24-8-10-25(11-9-24)21(26)17-7-12-27-19-6-4-3-5-16(19)13-17/h3-6,14-15,17H,2,7-13H2,1H3
• InChIKey: PQKIXTMLEVERPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-6-[4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperazin-1-yl]pyrimidine
• IUPAC Traditional name: 4-ethyl-6-[4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperazin-1-yl]pyrimidine
• Synonyms: 4-ethyl-6-[4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylcarbonyl)piperazin-1-yl]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3979375
• LogD (pH = 7.4): 2.8387797
• Log P: 2.8488474
• Molar Refractivity: 105.6331 cm^3
• Polarizability: 39.87437 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.55
• LOG S: -4.05
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3