6-ethyl-N-{[1-(pyrrolidin-1-yl)cyclopentyl]methyl}pyrimidin-4-amine

• ChemBase ID: 500752
• Molecular Formular: C16H26N4
• Molecular Mass: 274.40444
• Monoisotopic Mass: 274.21574685
• SMILES: N1(C2(CNc3ncnc(c3)CC)CCCC2)CCCC1
• Canonical SMILES: CCc1ncnc(c1)NCC1(CCCC1)N1CCCC1
• InChI: InChI=1S/C16H26N4/c1-2-14-11-15(19-13-18-14)17-12-16(7-3-4-8-16)20-9-5-6-10-20/h11,13H,2-10,12H2,1H3,(H,17,18,19)
• InChIKey: HLRXATVIKOLKFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-N-{[1-(pyrrolidin-1-yl)cyclopentyl]methyl}pyrimidin-4-amine
• IUPAC Traditional name: 6-ethyl-N-{[1-(pyrrolidin-1-yl)cyclopentyl]methyl}pyrimidin-4-amine
• Synonyms: 6-ethyl-N-[(1-pyrrolidin-1-ylcyclopentyl)methyl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.608305
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0515443
• LogD (pH = 7.4): 0.39102608
• Log P: 2.6517897
• Molar Refractivity: 84.3109 cm^3
• Polarizability: 31.76681 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: 3.35
• LOG S: -3.06
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 5