N4-({4-[(dimethylamino)methyl]phenyl}methyl)-5-ethyl-6-methylpyrimidine-2,4-diamine

• ChemBase ID: 468662
• Molecular Formular: C17H25N5
• Molecular Mass: 299.4139
• Monoisotopic Mass: 299.21099583
• SMILES: n1c(c(c(nc1N)C)CC)NCc1ccc(CN(C)C)cc1
• Canonical SMILES: CCc1c(NCc2ccc(cc2)CN(C)C)nc(nc1C)N
• InChI: InChI=1S/C17H25N5/c1-5-15-12(2)20-17(18)21-16(15)19-10-13-6-8-14(9-7-13)11-22(3)4/h6-9H,5,10-11H2,1-4H3,(H3,18,19,20,21)
• InChIKey: JCWLSNCXGHDTMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-({4-[(dimethylamino)methyl]phenyl}methyl)-5-ethyl-6-methylpyrimidine-2,4-diamine
• IUPAC Traditional name: N4-({4-[(dimethylamino)methyl]phenyl}methyl)-5-ethyl-6-methylpyrimidine-2,4-diamine
• Synonyms: N~4~-{4-[(dimethylamino)methyl]benzyl}-5-ethyl-6-methylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.760954
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2309036
• LogD (pH = 7.4): 0.635341
• Log P: 2.7220614
• Molar Refractivity: 95.265 cm^3
• Polarizability: 34.671722 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.4
• LOG S: -2.3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 6