(1-{[(2-amino-6-ethyl-5-methylpyrimidin-4-yl)(methyl)amino]methyl}cyclopentyl)methanol

• ChemBase ID: 464811
• Molecular Formular: C15H26N4O
• Molecular Mass: 278.39314
• Monoisotopic Mass: 278.21066147
• SMILES: c1(nc(nc(c1C)CC)N)N(CC1(CO)CCCC1)C
• Canonical SMILES: OCC1(CCCC1)CN(c1nc(N)nc(c1C)CC)C
• InChI: InChI=1S/C15H26N4O/c1-4-12-11(2)13(18-14(16)17-12)19(3)9-15(10-20)7-5-6-8-15/h20H,4-10H2,1-3H3,(H2,16,17,18)
• InChIKey: SMLFXNJAJWIAOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{[(2-amino-6-ethyl-5-methylpyrimidin-4-yl)(methyl)amino]methyl}cyclopentyl)methanol
• IUPAC Traditional name: (1-{[(2-amino-6-ethyl-5-methylpyrimidin-4-yl)(methyl)amino]methyl}cyclopentyl)methanol
• Synonyms: (1-{[(2-amino-6-ethyl-5-methylpyrimidin-4-yl)(methyl)amino]methyl}cyclopentyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.069764
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.98298556
• LogD (pH = 7.4): 2.2829585
• Log P: 2.7143686
• Molar Refractivity: 83.6872 cm^3
• Polarizability: 30.80715 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.9
• LOG S: -3.71
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 5