3,3-dimethyl-N-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}cyclohexan-1-amine

• ChemBase ID: 555138
• Molecular Formular: C18H31N5
• Molecular Mass: 317.47224
• Monoisotopic Mass: 317.25794602
• SMILES: c1(N2CCN(CC2)CCNC2CC(CCC2)(C)C)ncccn1
• Canonical SMILES: CC1(C)CCCC(C1)NCCN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H31N5/c1-18(2)6-3-5-16(15-18)19-9-10-22-11-13-23(14-12-22)17-20-7-4-8-21-17/h4,7-8,16,19H,3,5-6,9-15H2,1-2H3
• InChIKey: BWCHSVAKGWAZGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-N-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}cyclohexan-1-amine
• IUPAC Traditional name: 3,3-dimethyl-N-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}cyclohexan-1-amine
• Synonyms: (3,3-dimethylcyclohexyl)[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6059766
• LogD (pH = 7.4): -0.108446576
• Log P: 2.7056181
• Molar Refractivity: 95.9093 cm^3
• Polarizability: 37.06327 Å^3
• Polar Surface Area: 44.29 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: 2.67
• LOG S: -2.79
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 5