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

• ChemBase ID: 408696
• Molecular Formular: C15H20N6
• Molecular Mass: 284.3595
• Monoisotopic Mass: 284.17494467
• SMILES: n1c(cc(nc1N)NC1CC1)N(CCc1ncccc1)C
• Canonical SMILES: Nc1nc(cc(n1)NC1CC1)N(CCc1ccccn1)C
• InChI: InChI=1S/C15H20N6/c1-21(9-7-11-4-2-3-8-17-11)14-10-13(18-12-5-6-12)19-15(16)20-14/h2-4,8,10,12H,5-7,9H2,1H3,(H3,16,18,19,20)
• InChIKey: XUMMQZWWAPSSRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.8056915
• Log P: 1.9601824
• Molar Refractivity: 86.4622 cm^3
• Polarizability: 30.888937 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 17.056042
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.30967104

供应商提供(Chembridge)

• Log P: 2.35
• LOG S: -1.98
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 2