5-(4-cyclohexyl-1,4-diazepane-1-carbonyl)-N-(pyridin-2-ylmethyl)pyridin-2-amine

• ChemBase ID: 792440
• Molecular Formular: C23H31N5O
• Molecular Mass: 393.52514
• Monoisotopic Mass: 393.25286064
• SMILES: C(=O)(N1CCN(C2CCCCC2)CCC1)c1cnc(NCc2ncccc2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NCc1ccccn1)N1CCCN(CC1)C1CCCCC1
• InChI: InChI=1S/C23H31N5O/c29-23(28-14-6-13-27(15-16-28)21-8-2-1-3-9-21)19-10-11-22(25-17-19)26-18-20-7-4-5-12-24-20/h4-5,7,10-12,17,21H,1-3,6,8-9,13-16,18H2,(H,25,26)
• InChIKey: UJEWCRSERYKGEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.906065
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.86750877
• LogD (pH = 7.4): 0.7896643
• Log P: 2.4154239
• Molar Refractivity: 117.1434 cm^3
• Polarizability: 44.263573 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.34
• LOG S: -4.58
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5