[1-(4-aminopyrimidin-2-yl)-3-(cyclopropylmethyl)piperidin-3-yl]methanol

• ChemBase ID: 467793
• Molecular Formular: C14H22N4O
• Molecular Mass: 262.35068
• Monoisotopic Mass: 262.17936134
• SMILES: c1(nc(ccn1)N)N1CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1nccc(n1)N)CC1CC1
• InChI: InChI=1S/C14H22N4O/c15-12-4-6-16-13(17-12)18-7-1-5-14(9-18,10-19)8-11-2-3-11/h4,6,11,19H,1-3,5,7-10H2,(H2,15,16,17)
• InChIKey: QBNNRMKYESVXJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(4-aminopyrimidin-2-yl)-3-(cyclopropylmethyl)piperidin-3-yl]methanol
• IUPAC Traditional name: [1-(4-aminopyrimidin-2-yl)-3-(cyclopropylmethyl)piperidin-3-yl]methanol
• Synonyms: [1-(4-amino-2-pyrimidinyl)-3-(cyclopropylmethyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.069966
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.36480817
• LogD (pH = 7.4): 1.4406667
• Log P: 1.627096
• Molar Refractivity: 76.8456 cm^3
• Polarizability: 28.397394 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.38
• LOG S: -3.15
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 4