N-({1-[ethyl(methyl)amino]cyclohexyl}methyl)pyrimidin-4-amine

• ChemBase ID: 757827
• Molecular Formular: C14H24N4
• Molecular Mass: 248.36716
• Monoisotopic Mass: 248.20009679
• SMILES: n1c(NCC2(N(CC)C)CCCCC2)ccnc1
• Canonical SMILES: CCN(C1(CCCCC1)CNc1ccncn1)C
• InChI: InChI=1S/C14H24N4/c1-3-18(2)14(8-5-4-6-9-14)11-16-13-7-10-15-12-17-13/h7,10,12H,3-6,8-9,11H2,1-2H3,(H,15,16,17)
• InChIKey: RESINXMHEBZFEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[ethyl(methyl)amino]cyclohexyl}methyl)pyrimidin-4-amine
• IUPAC Traditional name: N-({1-[ethyl(methyl)amino]cyclohexyl}methyl)pyrimidin-4-amine
• Synonyms: N-({1-[ethyl(methyl)amino]cyclohexyl}methyl)pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.4003
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4545712
• LogD (pH = 7.4): -0.37034458
• Log P: 2.215463
• Molar Refractivity: 76.9011 cm^3
• Polarizability: 28.891361 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.75
• LOG S: -1.7
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 5