4-(4-methoxy-3-methylphenyl)-6-(morpholin-4-yl)pyrimidin-2-amine

• ChemBase ID: 360274
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: n1c(cc(nc1N)c1cc(c(cc1)OC)C)N1CCOCC1
• Canonical SMILES: COc1ccc(cc1C)c1cc(nc(n1)N)N1CCOCC1
• InChI: InChI=1S/C16H20N4O2/c1-11-9-12(3-4-14(11)21-2)13-10-15(19-16(17)18-13)20-5-7-22-8-6-20/h3-4,9-10H,5-8H2,1-2H3,(H2,17,18,19)
• InChIKey: MGXDLWVDUZUSPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxy-3-methylphenyl)-6-(morpholin-4-yl)pyrimidin-2-amine
• IUPAC Traditional name: 4-(4-methoxy-3-methylphenyl)-6-(morpholin-4-yl)pyrimidin-2-amine
• Synonyms: 4-(4-methoxy-3-methylphenyl)-6-morpholin-4-ylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.741972
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4466186
• LogD (pH = 7.4): 2.6484456
• Log P: 2.7724223
• Molar Refractivity: 87.4539 cm^3
• Polarizability: 33.36859 Å^3
• Polar Surface Area: 73.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.91
• LOG S: -3.02
• Polar Surface Area: 73.5 Å^2
• Rotatable Bonds: 3