[3-(3-methoxypropyl)-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidin-3-yl]methanol

• ChemBase ID: 702297
• Molecular Formular: C16H28N4O2
• Molecular Mass: 308.41912
• Monoisotopic Mass: 308.22122616
• SMILES: c1(nc(cc(n1)C)NC)N1CC(CO)(CCC1)CCCOC
• Canonical SMILES: COCCCC1(CO)CCCN(C1)c1nc(C)cc(n1)NC
• InChI: InChI=1S/C16H28N4O2/c1-13-10-14(17-2)19-15(18-13)20-8-4-6-16(11-20,12-21)7-5-9-22-3/h10,21H,4-9,11-12H2,1-3H3,(H,17,18,19)
• InChIKey: HJAPZKQDFAHTDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(3-methoxypropyl)-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidin-3-yl]methanol
• IUPAC Traditional name: [3-(3-methoxypropyl)-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidin-3-yl]methanol
• Synonyms: {3-(3-methoxypropyl)-1-[4-methyl-6-(methylamino)-2-pyrimidinyl]-3-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.07033
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.33733845
• LogD (pH = 7.4): 0.9173556
• Log P: 1.443325
• Molar Refractivity: 90.864 cm^3
• Polarizability: 33.427776 Å^3
• Polar Surface Area: 70.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.43
• LOG S: -3.52
• Polar Surface Area: 70.51 Å^2
• Rotatable Bonds: 7