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

• ChemBase ID: 366089
• Molecular Formular: C13H22N4O
• Molecular Mass: 250.33998
• Monoisotopic Mass: 250.17936134
• SMILES: N1(C(CO)CCCC1)CCCNc1ncncc1
• Canonical SMILES: OCC1CCCCN1CCCNc1ccncn1
• InChI: InChI=1S/C13H22N4O/c18-10-12-4-1-2-8-17(12)9-3-6-15-13-5-7-14-11-16-13/h5,7,11-12,18H,1-4,6,8-10H2,(H,14,15,16)
• InChIKey: FTJFVXYHODESRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1127205
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.0065098
• LogD (pH = 7.4): -1.2416841
• Log P: 0.41560656
• Molar Refractivity: 74.2186 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: 1.67
• LOG S: -0.08
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 6