[1-({[4-(ethylamino)pyrimidin-2-yl](methyl)amino}methyl)cyclobutyl]methanol

• ChemBase ID: 747581
• Molecular Formular: C13H22N4O
• Molecular Mass: 250.33998
• Monoisotopic Mass: 250.17936134
• SMILES: n1c(N(CC2(CO)CCC2)C)nccc1NCC
• Canonical SMILES: CCNc1ccnc(n1)N(CC1(CO)CCC1)C
• InChI: InChI=1S/C13H22N4O/c1-3-14-11-5-8-15-12(16-11)17(2)9-13(10-18)6-4-7-13/h5,8,18H,3-4,6-7,9-10H2,1-2H3,(H,14,15,16)
• InChIKey: IWZIEIXZZQTZDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-({[4-(ethylamino)pyrimidin-2-yl](methyl)amino}methyl)cyclobutyl]methanol
• IUPAC Traditional name: [1-({[4-(ethylamino)pyrimidin-2-yl](methyl)amino}methyl)cyclobutyl]methanol
• Synonyms: (1-{[[4-(ethylamino)pyrimidin-2-yl](methyl)amino]methyl}cyclobutyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.070523
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.3519737
• LogD (pH = 7.4): 1.4219944
• Log P: 1.5829846
• Molar Refractivity: 75.0686 cm^3
• Polarizability: 27.282244 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.55
• LOG S: -3.2
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 6