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

• ChemBase ID: 613583
• Molecular Formular: C14H20N6
• Molecular Mass: 272.3488
• Monoisotopic Mass: 272.17494467
• SMILES: n1c(c(c(nc1N)CC)C)NCCNc1cnccc1
• Canonical SMILES: CCc1nc(N)nc(c1C)NCCNc1cccnc1
• InChI: InChI=1S/C14H20N6/c1-3-12-10(2)13(20-14(15)19-12)18-8-7-17-11-5-4-6-16-9-11/h4-6,9,17H,3,7-8H2,1-2H3,(H3,15,18,19,20)
• InChIKey: KNCHAICFGZJWSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.805342
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.6685728
• LogD (pH = 7.4): 0.87917393
• Log P: 1.3689852
• Molar Refractivity: 84.2615 cm^3
• Polarizability: 29.702997 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: 1.32
• LOG S: -2.2
• Polar Surface Area: 88.75 Å^2
• Rotatable Bonds: 6