5-{[4-(3-methylphenoxy)piperidin-1-yl]methyl}-N-(oxolan-2-ylmethyl)pyrimidin-2-amine

• ChemBase ID: 342387
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c1(ncc(CN2CCC(Oc3cc(ccc3)C)CC2)cn1)NCC1OCCC1
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)Cc1cnc(nc1)NCC1CCCO1
• InChI: InChI=1S/C22H30N4O2/c1-17-4-2-5-20(12-17)28-19-7-9-26(10-8-19)16-18-13-23-22(24-14-18)25-15-21-6-3-11-27-21/h2,4-5,12-14,19,21H,3,6-11,15-16H2,1H3,(H,23,24,25)
• InChIKey: RAQLMBFRMWVQSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(3-methylphenoxy)piperidin-1-yl]methyl}-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• IUPAC Traditional name: 5-{[4-(3-methylphenoxy)piperidin-1-yl]methyl}-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• Synonyms: 5-{[4-(3-methylphenoxy)-1-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.629159
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.7460479
• LogD (pH = 7.4): 2.3789546
• Log P: 2.726918
• Molar Refractivity: 112.6849 cm^3
• Polarizability: 42.728848 Å^3
• Polar Surface Area: 59.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.41
• LOG S: -3.04
• Polar Surface Area: 59.51 Å^2
• Rotatable Bonds: 7