[3-(cyclopropylmethyl)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]piperidin-3-yl]methanol

• ChemBase ID: 487505
• Molecular Formular: C15H23FN4O
• Molecular Mass: 294.3677232
• Monoisotopic Mass: 294.1855896
• SMILES: n1c(N2CC(CC3CC3)(CO)CCC2)ncc(c1NC)F
• Canonical SMILES: OCC1(CCCN(C1)c1ncc(c(n1)NC)F)CC1CC1
• InChI: InChI=1S/C15H23FN4O/c1-17-13-12(16)8-18-14(19-13)20-6-2-5-15(9-20,10-21)7-11-3-4-11/h8,11,21H,2-7,9-10H2,1H3,(H,17,18,19)
• InChIKey: RECANPQMZKQTKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(cyclopropylmethyl)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]piperidin-3-yl]methanol
• IUPAC Traditional name: [3-(cyclopropylmethyl)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]piperidin-3-yl]methanol
• Synonyms: {3-(cyclopropylmethyl)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]piperidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.068937
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9119158
• LogD (pH = 7.4): 2.0690436
• Log P: 2.0715022
• Molar Refractivity: 82.5554 cm^3
• Polarizability: 29.943369 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.57
• LOG S: -4.4
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 5