(1-{3-[(pyrimidin-4-yl)amino]propyl}piperidin-3-yl)methanol

• ChemBase ID: 430167
• Molecular Formular: C13H22N4O
• Molecular Mass: 250.33998
• Monoisotopic Mass: 250.17936134
• SMILES: n1c(ccnc1)NCCCN1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)CCCNc1ccncn1
• InChI: InChI=1S/C13H22N4O/c18-10-12-3-1-7-17(9-12)8-2-5-15-13-4-6-14-11-16-13/h4,6,11-12,18H,1-3,5,7-10H2,(H,14,15,16)
• InChIKey: NDDXGLQEJBVTJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.431464
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.4175968
• LogD (pH = 7.4): -1.6623442
• Log P: 0.015792442
• Molar Refractivity: 74.5576 cm^3
• Polarizability: 27.665764 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: 4
• H Donor: 2
• Log P: 0.77
• LOG S: -0.08
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 6