N6-cyclopropyl-N4-[3-(dimethylamino)propyl]-N4-methylpyrimidine-2,4,6-triamine

• ChemBase ID: 478871
• Molecular Formular: C13H24N6
• Molecular Mass: 264.36986
• Monoisotopic Mass: 264.2062448
• SMILES: n1c(cc(nc1N)NC1CC1)N(CCCN(C)C)C
• Canonical SMILES: CN(CCCN(c1cc(NC2CC2)nc(n1)N)C)C
• InChI: InChI=1S/C13H24N6/c1-18(2)7-4-8-19(3)12-9-11(15-10-5-6-10)16-13(14)17-12/h9-10H,4-8H2,1-3H3,(H3,14,15,16,17)
• InChIKey: AWUGTFRHNIEDFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N6-cyclopropyl-N4-[3-(dimethylamino)propyl]-N4-methylpyrimidine-2,4,6-triamine
• IUPAC Traditional name: N6-cyclopropyl-N4-[3-(dimethylamino)propyl]-N4-methylpyrimidine-2,4,6-triamine
• Synonyms: N~6~-cyclopropyl-N~4~-[3-(dimethylamino)propyl]-N~4~-methylpyrimidine-2,4,6-triamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.056536
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.5485132
• LogD (pH = 7.4): -0.9261279
• Log P: 1.2135013
• Molar Refractivity: 82.7138 cm^3
• Polarizability: 29.320782 Å^3
• Polar Surface Area: 70.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.3
• LOG S: -2.08
• Polar Surface Area: 70.31 Å^2
• Rotatable Bonds: 7