5-(4-cyclohexyl-1,4-diazepane-1-carbonyl)-N-(3-methylbutan-2-yl)pyridin-2-amine

• ChemBase ID: 429251
• Molecular Formular: C22H36N4O
• Molecular Mass: 372.54744
• Monoisotopic Mass: 372.28891179
• SMILES: C(=O)(N1CCN(C2CCCCC2)CCC1)c1cnc(NC(C(C)C)C)cc1
• Canonical SMILES: CC(C(C)C)Nc1ccc(cn1)C(=O)N1CCCN(CC1)C1CCCCC1
• InChI: InChI=1S/C22H36N4O/c1-17(2)18(3)24-21-11-10-19(16-23-21)22(27)26-13-7-12-25(14-15-26)20-8-5-4-6-9-20/h10-11,16-18,20H,4-9,12-15H2,1-3H3,(H,23,24)
• InChIKey: BFUYLVNZAWYRKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-cyclohexyl-1,4-diazepane-1-carbonyl)-N-(3-methylbutan-2-yl)pyridin-2-amine
• IUPAC Traditional name: 5-(4-cyclohexyl-1,4-diazepane-1-carbonyl)-N-(3-methylbutan-2-yl)pyridin-2-amine
• Synonyms: 5-[(4-cyclohexyl-1,4-diazepan-1-yl)carbonyl]-N-(1,2-dimethylpropyl)-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.204397
• LogD (pH = 7.4): 1.8618038
• Log P: 3.4880295
• Molar Refractivity: 113.3729 cm^3
• Polarizability: 42.938847 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.16
• LOG S: -4.64
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4