2-{2-[(3-methoxyphenyl)methyl]morpholin-4-yl}-5-methylpyrimidin-4-amine

• ChemBase ID: 370306
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: n1c(N2CC(OCC2)Cc2cc(OC)ccc2)ncc(c1N)C
• Canonical SMILES: COc1cccc(c1)CC1OCCN(C1)c1ncc(c(n1)N)C
• InChI: InChI=1S/C17H22N4O2/c1-12-10-19-17(20-16(12)18)21-6-7-23-15(11-21)9-13-4-3-5-14(8-13)22-2/h3-5,8,10,15H,6-7,9,11H2,1-2H3,(H2,18,19,20)
• InChIKey: DZUWXENLISOJFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(3-methoxyphenyl)methyl]morpholin-4-yl}-5-methylpyrimidin-4-amine
• IUPAC Traditional name: 2-{2-[(3-methoxyphenyl)methyl]morpholin-4-yl}-5-methylpyrimidin-4-amine
• Synonyms: 2-[2-(3-methoxybenzyl)-4-morpholinyl]-5-methyl-4-pyrimidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6662545
• LogD (pH = 7.4): 2.6998198
• Log P: 2.812248
• Molar Refractivity: 91.7275 cm^3
• Polarizability: 33.78813 Å^3
• Polar Surface Area: 73.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.12
• LOG S: -4.16
• Polar Surface Area: 73.5 Å^2
• Rotatable Bonds: 4