N-{[1-(dimethylamino)cycloheptyl]methyl}pyrimidin-4-amine

• ChemBase ID: 509000
• Molecular Formular: C14H24N4
• Molecular Mass: 248.36716
• Monoisotopic Mass: 248.20009679
• SMILES: n1c(NCC2(N(C)C)CCCCCC2)ccnc1
• Canonical SMILES: CN(C1(CCCCCC1)CNc1ccncn1)C
• InChI: InChI=1S/C14H24N4/c1-18(2)14(8-5-3-4-6-9-14)11-16-13-7-10-15-12-17-13/h7,10,12H,3-6,8-9,11H2,1-2H3,(H,15,16,17)
• InChIKey: NQNNWAPPAGZIHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(dimethylamino)cycloheptyl]methyl}pyrimidin-4-amine
• IUPAC Traditional name: N-{[1-(dimethylamino)cycloheptyl]methyl}pyrimidin-4-amine
• Synonyms: N-{[1-(dimethylamino)cycloheptyl]methyl}pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.401102
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3489109
• LogD (pH = 7.4): -0.12061814
• Log P: 2.3032236
• Molar Refractivity: 76.7535 cm^3
• Polarizability: 28.891361 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.79
• LOG S: -1.7
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 4