1-[(2-ethylpyrimidin-4-yl)methyl]-4-phenylazepane

• ChemBase ID: 745873
• Molecular Formular: C19H25N3
• Molecular Mass: 295.4219
• Monoisotopic Mass: 295.20484782
• SMILES: n1c(nccc1CN1CCC(c2ccccc2)CCC1)CC
• Canonical SMILES: CCc1nccc(n1)CN1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C19H25N3/c1-2-19-20-12-10-18(21-19)15-22-13-6-9-17(11-14-22)16-7-4-3-5-8-16/h3-5,7-8,10,12,17H,2,6,9,11,13-15H2,1H3
• InChIKey: HDXRHIBMXGZNRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-ethylpyrimidin-4-yl)methyl]-4-phenylazepane
• IUPAC Traditional name: 1-[(2-ethylpyrimidin-4-yl)methyl]-4-phenylazepane
• Synonyms: 1-[(2-ethylpyrimidin-4-yl)methyl]-4-phenylazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4259093
• LogD (pH = 7.4): 3.2094223
• Log P: 3.975414
• Molar Refractivity: 91.3807 cm^3
• Polarizability: 35.385696 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.8
• LOG S: -2.74
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 4