6-methyl-N4-{3-[(5-methylpyridin-2-yl)amino]propyl}pyrimidine-2,4-diamine

• ChemBase ID: 859493
• Molecular Formular: C14H20N6
• Molecular Mass: 272.3488
• Monoisotopic Mass: 272.17494467
• SMILES: n1c(nc(cc1NCCCNc1ncc(cc1)C)C)N
• Canonical SMILES: Cc1ccc(nc1)NCCCNc1cc(C)nc(n1)N
• InChI: InChI=1S/C14H20N6/c1-10-4-5-12(18-9-10)16-6-3-7-17-13-8-11(2)19-14(15)20-13/h4-5,8-9H,3,6-7H2,1-2H3,(H,16,18)(H3,15,17,19,20)
• InChIKey: DXRNPJNZFXAIHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-N4-{3-[(5-methylpyridin-2-yl)amino]propyl}pyrimidine-2,4-diamine
• IUPAC Traditional name: 6-methyl-N4-{3-[(5-methylpyridin-2-yl)amino]propyl}pyrimidine-2,4-diamine
• Synonyms: 6-methyl-N~4~-{3-[(5-methylpyridin-2-yl)amino]propyl}pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.049036
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.7598153
• LogD (pH = 7.4): 0.37681204
• Log P: 1.3228666
• Molar Refractivity: 84.8135 cm^3
• Polarizability: 29.70289 Å^3
• Polar Surface Area: 88.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.64
• LOG S: -2.75
• Polar Surface Area: 88.75 Å^2
• Rotatable Bonds: 6