N-cyclohexyl-5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-amine

• ChemBase ID: 857393
• Molecular Formular: C21H28N6O
• Molecular Mass: 380.48662
• Monoisotopic Mass: 380.23245955
• SMILES: C(=O)(N1CCN(c2ncccn2)CCC1)c1cnc(NC2CCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NC1CCCCC1)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C21H28N6O/c28-20(17-8-9-19(24-16-17)25-18-6-2-1-3-7-18)26-12-5-13-27(15-14-26)21-22-10-4-11-23-21/h4,8-11,16,18H,1-3,5-7,12-15H2,(H,24,25)
• InChIKey: WSHIPZMUAJTUFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.351189
• LogD (pH = 7.4): 2.4717617
• Log P: 2.4735472
• Molar Refractivity: 112.3187 cm^3
• Polarizability: 41.15183 Å^3
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.28
• LOG S: -5.52
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 4