4-methoxy-N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}pyrimidin-2-amine

• ChemBase ID: 378620
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: n1c(nccc1OC)NC1CN(Cc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)Nc1nccc(n1)OC
• InChI: InChI=1S/C18H24N4O2/c1-23-16-7-3-5-14(11-16)12-22-10-4-6-15(13-22)20-18-19-9-8-17(21-18)24-2/h3,5,7-9,11,15H,4,6,10,12-13H2,1-2H3,(H,19,20,21)
• InChIKey: LCSFYIVXAAWGGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}pyrimidin-2-amine
• IUPAC Traditional name: 4-methoxy-N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}pyrimidin-2-amine
• Synonyms: 4-methoxy-N-[1-(3-methoxybenzyl)-3-piperidinyl]-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.356811
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.22231504
• LogD (pH = 7.4): 1.9911219
• Log P: 2.6890967
• Molar Refractivity: 95.9449 cm^3
• Polarizability: 36.153866 Å^3
• Polar Surface Area: 59.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.18
• LOG S: -2.45
• Polar Surface Area: 59.51 Å^2
• Rotatable Bonds: 6