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

• ChemBase ID: 615828
• Molecular Formular: C22H30N6O
• Molecular Mass: 394.5132
• Monoisotopic Mass: 394.24810961
• SMILES: C(=O)(N1CCN(c2ncccn2)CCC1)c1cnc(NC2CCCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NC1CCCCCC1)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C22H30N6O/c29-21(27-13-6-14-28(16-15-27)22-23-11-5-12-24-22)18-9-10-20(25-17-18)26-19-7-3-1-2-4-8-19/h5,9-12,17,19H,1-4,6-8,13-16H2,(H,25,26)
• InChIKey: FDLBBXSZENGYBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cycloheptyl-5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-amine
• IUPAC Traditional name: N-cycloheptyl-5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-amine
• Synonyms: N-cycloheptyl-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): 2.7957578
• LogD (pH = 7.4): 2.9163303
• Log P: 2.9181159
• Molar Refractivity: 116.9197 cm^3
• Polarizability: 42.9913 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: 2.84
• LOG S: -5.77
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 4