N4-[(3-methoxy-2-propoxyphenyl)methyl]-5-methylpyrimidine-2,4-diamine

• ChemBase ID: 348443
• Molecular Formular: C16H22N4O2
• Molecular Mass: 302.37148
• Monoisotopic Mass: 302.17427596
• SMILES: n1c(c(cnc1N)C)NCc1c(c(OC)ccc1)OCCC
• Canonical SMILES: CCCOc1c(cccc1OC)CNc1nc(N)ncc1C
• InChI: InChI=1S/C16H22N4O2/c1-4-8-22-14-12(6-5-7-13(14)21-3)10-18-15-11(2)9-19-16(17)20-15/h5-7,9H,4,8,10H2,1-3H3,(H3,17,18,19,20)
• InChIKey: MKDMIINJKCXLRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[(3-methoxy-2-propoxyphenyl)methyl]-5-methylpyrimidine-2,4-diamine
• IUPAC Traditional name: N4-[(3-methoxy-2-propoxyphenyl)methyl]-5-methylpyrimidine-2,4-diamine
• Synonyms: N~4~-(3-methoxy-2-propoxybenzyl)-5-methylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.63796
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.4989814
• LogD (pH = 7.4): 2.5752428
• Log P: 2.7687135
• Molar Refractivity: 89.7288 cm^3
• Polarizability: 32.733364 Å^3
• Polar Surface Area: 82.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.45
• LOG S: -3.19
• Polar Surface Area: 82.29 Å^2
• Rotatable Bonds: 7