6-(2-methoxy-5-methylphenyl)-N-(propan-2-yl)pyrimidin-4-amine

• ChemBase ID: 832437
• Molecular Formular: C15H19N3O
• Molecular Mass: 257.33086
• Monoisotopic Mass: 257.15281224
• SMILES: c1(c2cc(ncn2)NC(C)C)c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1c1ncnc(c1)NC(C)C)C
• InChI: InChI=1S/C15H19N3O/c1-10(2)18-15-8-13(16-9-17-15)12-7-11(3)5-6-14(12)19-4/h5-10H,1-4H3,(H,16,17,18)
• InChIKey: OBEFKIZGWWXKNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-methoxy-5-methylphenyl)-N-(propan-2-yl)pyrimidin-4-amine
• IUPAC Traditional name: N-isopropyl-6-(2-methoxy-5-methylphenyl)pyrimidin-4-amine
• Synonyms: N-isopropyl-6-(2-methoxy-5-methylphenyl)pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.986755
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2606785
• LogD (pH = 7.4): 3.2789419
• Log P: 3.2791798
• Molar Refractivity: 78.6656 cm^3
• Polarizability: 30.461227 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.45
• LOG S: -4.02
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 4