N4-cyclopropyl-6-(4-methoxy-2-methylphenyl)pyrimidine-2,4-diamine

• ChemBase ID: 521675
• Molecular Formular: C15H18N4O
• Molecular Mass: 270.32962
• Monoisotopic Mass: 270.14806122
• SMILES: n1c(cc(nc1N)c1c(cc(cc1)OC)C)NC1CC1
• Canonical SMILES: COc1ccc(c(c1)C)c1cc(NC2CC2)nc(n1)N
• InChI: InChI=1S/C15H18N4O/c1-9-7-11(20-2)5-6-12(9)13-8-14(17-10-3-4-10)19-15(16)18-13/h5-8,10H,3-4H2,1-2H3,(H3,16,17,18,19)
• InChIKey: ZYGQSOIGVLOHOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-cyclopropyl-6-(4-methoxy-2-methylphenyl)pyrimidine-2,4-diamine
• IUPAC Traditional name: N4-cyclopropyl-6-(4-methoxy-2-methylphenyl)pyrimidine-2,4-diamine
• Synonyms: N~4~-cyclopropyl-6-(4-methoxy-2-methylphenyl)pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.767967
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5511872
• LogD (pH = 7.4): 2.7147963
• Log P: 2.8212216
• Molar Refractivity: 81.3558 cm^3
• Polarizability: 30.843054 Å^3
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.19
• LOG S: -3.89
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 4