(1-{3-[(2-amino-5-ethylpyrimidin-4-yl)amino]propyl}piperidin-2-yl)methanol

• ChemBase ID: 652245
• Molecular Formular: C15H27N5O
• Molecular Mass: 293.40778
• Monoisotopic Mass: 293.22156051
• SMILES: n1c(c(cnc1N)CC)NCCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCCNc1nc(N)ncc1CC
• InChI: InChI=1S/C15H27N5O/c1-2-12-10-18-15(16)19-14(12)17-7-5-9-20-8-4-3-6-13(20)11-21/h10,13,21H,2-9,11H2,1H3,(H3,16,17,18,19)
• InChIKey: JPGQFGPCNBGDHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{3-[(2-amino-5-ethylpyrimidin-4-yl)amino]propyl}piperidin-2-yl)methanol
• IUPAC Traditional name: (1-{3-[(2-amino-5-ethylpyrimidin-4-yl)amino]propyl}piperidin-2-yl)methanol
• Synonyms: (1-{3-[(2-amino-5-ethylpyrimidin-4-yl)amino]propyl}piperidin-2-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.111264
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.229744
• LogD (pH = 7.4): -0.6453071
• Log P: 1.2234567
• Molar Refractivity: 88.5072 cm^3
• Polarizability: 32.41297 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.77
• LOG S: -1.23
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 7