4-methoxy-6-[3-(propan-2-yloxy)phenyl]pyrimidin-2-amine

• ChemBase ID: 751852
• Molecular Formular: C14H17N3O2
• Molecular Mass: 259.30368
• Monoisotopic Mass: 259.1320768
• SMILES: n1c(nc(cc1OC)c1cc(OC(C)C)ccc1)N
• Canonical SMILES: COc1nc(N)nc(c1)c1cccc(c1)OC(C)C
• InChI: InChI=1S/C14H17N3O2/c1-9(2)19-11-6-4-5-10(7-11)12-8-13(18-3)17-14(15)16-12/h4-9H,1-3H3,(H2,15,16,17)
• InChIKey: LUJGRIKGRZITPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-6-[3-(propan-2-yloxy)phenyl]pyrimidin-2-amine
• IUPAC Traditional name: 4-(3-isopropoxyphenyl)-6-methoxypyrimidin-2-amine
• Synonyms: 4-(3-isopropoxyphenyl)-6-methoxypyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.076584
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.944009
• LogD (pH = 7.4): 2.9846253
• Log P: 2.9851692
• Molar Refractivity: 74.5402 cm^3
• Polarizability: 29.351719 Å^3
• Polar Surface Area: 70.26 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: 3.61
• LOG S: -4.17
• Polar Surface Area: 70.26 Å^2
• Rotatable Bonds: 4