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

• ChemBase ID: 855655
• Molecular Formular: C20H28N6
• Molecular Mass: 352.47652
• Monoisotopic Mass: 352.23754493
• SMILES: c1(N2CCN(Cc3cnc(nc3)C3CCCCC3)CCC2)ncccn1
• Canonical SMILES: C1CCC(CC1)c1ncc(cn1)CN1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H28N6/c1-2-6-18(7-3-1)19-23-14-17(15-24-19)16-25-10-5-11-26(13-12-25)20-21-8-4-9-22-20/h4,8-9,14-15,18H,1-3,5-7,10-13,16H2
• InChIKey: HWDTWYFUZHRRSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.0895535
• LogD (pH = 7.4): 2.698503
• Log P: 3.012711
• Molar Refractivity: 105.1159 cm^3
• Polarizability: 39.570152 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.62
• LOG S: -3.0
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 4