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

• ChemBase ID: 410327
• Molecular Formular: C19H32N4O2
• Molecular Mass: 348.48298
• Monoisotopic Mass: 348.25252628
• SMILES: n1c(nc(cc1N1CC(CO)(CCC1)CCCOC)C)N1CCCC1
• Canonical SMILES: COCCCC1(CO)CCCN(C1)c1cc(C)nc(n1)N1CCCC1
• InChI: InChI=1S/C19H32N4O2/c1-16-13-17(21-18(20-16)22-9-3-4-10-22)23-11-5-7-19(14-23,15-24)8-6-12-25-2/h13,24H,3-12,14-15H2,1-2H3
• InChIKey: GYEISJBZVFAZJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.070404
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.7521814
• LogD (pH = 7.4): 2.0515635
• Log P: 2.484388
• Molar Refractivity: 102.6398 cm^3
• Polarizability: 38.218407 Å^3
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.45
• LOG S: -3.83
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 7