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

• ChemBase ID: 770140
• Molecular Formular: C22H30N6O
• Molecular Mass: 394.5132
• Monoisotopic Mass: 394.24810961
• SMILES: C(=O)(N1CCN(c2ncccn2)CCC1)c1cnc(NCCC2CCCC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NCCC1CCCC1)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C22H30N6O/c29-21(27-13-4-14-28(16-15-27)22-24-10-3-11-25-22)19-7-8-20(26-17-19)23-12-9-18-5-1-2-6-18/h3,7-8,10-11,17-18H,1-2,4-6,9,12-16H2,(H,23,26)
• InChIKey: KNXBIUXCPGSVAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-cyclopentylethyl)-5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-amine
• IUPAC Traditional name: N-(2-cyclopentylethyl)-5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-amine
• Synonyms: N-(2-cyclopentylethyl)-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): 2.579955
• LogD (pH = 7.4): 2.7086792
• Log P: 2.710606
• Molar Refractivity: 117.1265 cm^3
• Polarizability: 42.99141 Å^3
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.87
• LOG S: -5.94
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 6