5-ethyl-N4-[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]pyrimidine-2,4-diamine

• ChemBase ID: 854892
• Molecular Formular: C15H18N6
• Molecular Mass: 282.34362
• Monoisotopic Mass: 282.15929461
• SMILES: n1c(c(cnc1N)CC)NCc1cc2[nH]c(nc2cc1)C
• Canonical SMILES: CCc1cnc(nc1NCc1ccc2c(c1)[nH]c(n2)C)N
• InChI: InChI=1S/C15H18N6/c1-3-11-8-18-15(16)21-14(11)17-7-10-4-5-12-13(6-10)20-9(2)19-12/h4-6,8H,3,7H2,1-2H3,(H,19,20)(H3,16,17,18,21)
• InChIKey: DRFOVDMMSOCEFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-N4-[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]pyrimidine-2,4-diamine
• IUPAC Traditional name: 5-ethyl-N4-[(2-methyl-3H-1,3-benzodiazol-5-yl)methyl]pyrimidine-2,4-diamine
• Synonyms: 5-ethyl-N~4~-[(2-methyl-1H-benzimidazol-6-yl)methyl]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.610778
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.02727048
• LogD (pH = 7.4): 1.8480095
• Log P: 2.0586174
• Molar Refractivity: 85.482 cm^3
• Polarizability: 31.932964 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.54
• LOG S: -2.75
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 4