N6-cyclopropyl-N4-methyl-N4-[2-(pyridin-4-yl)ethyl]pyrimidine-2,4,6-triamine

• ChemBase ID: 498106
• Molecular Formular: C15H20N6
• Molecular Mass: 284.3595
• Monoisotopic Mass: 284.17494467
• SMILES: n1c(cc(nc1N)NC1CC1)N(CCc1ccncc1)C
• Canonical SMILES: Nc1nc(cc(n1)NC1CC1)N(CCc1ccncc1)C
• InChI: InChI=1S/C15H20N6/c1-21(9-6-11-4-7-17-8-5-11)14-10-13(18-12-2-3-12)19-15(16)20-14/h4-5,7-8,10,12H,2-3,6,9H2,1H3,(H3,16,18,19,20)
• InChIKey: JWCYYUNVQBEJND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N6-cyclopropyl-N4-methyl-N4-[2-(pyridin-4-yl)ethyl]pyrimidine-2,4,6-triamine
• IUPAC Traditional name: N6-cyclopropyl-N4-methyl-N4-[2-(pyridin-4-yl)ethyl]pyrimidine-2,4,6-triamine
• Synonyms: N~6~-cyclopropyl-N~4~-methyl-N~4~-(2-pyridin-4-ylethyl)pyrimidine-2,4,6-triamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.056124
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.23514117
• LogD (pH = 7.4): 1.7741944
• Log P: 1.930359
• Molar Refractivity: 87.04 cm^3
• Polarizability: 30.887026 Å^3
• Polar Surface Area: 79.96 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: 2.35
• LOG S: -1.98
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 6