1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-cyclopentyl-1,4-diazepane

• ChemBase ID: 595869
• Molecular Formular: C21H34N4
• Molecular Mass: 342.52146
• Monoisotopic Mass: 342.27834711
• SMILES: c1(ncc(CN2CCN(C3CCCC3)CCC2)cn1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)c1ncc(cn1)CN1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C21H34N4/c1-2-7-19(8-3-1)21-22-15-18(16-23-21)17-24-11-6-12-25(14-13-24)20-9-4-5-10-20/h15-16,19-20H,1-14,17H2
• InChIKey: ZJAAPSKTLULOJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-cyclopentyl-1,4-diazepane
• IUPAC Traditional name: 1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-cyclopentyl-1,4-diazepane
• Synonyms: 1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-cyclopentyl-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.043191124
• LogD (pH = 7.4): 1.192092
• Log P: 3.639278
• Molar Refractivity: 104.4203 cm^3
• Polarizability: 40.650803 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.96
• LOG S: -3.22
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4