N4-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-5-ethylpyrimidine-2,4-diamine

• ChemBase ID: 410397
• Molecular Formular: C14H20N6
• Molecular Mass: 272.3488
• Monoisotopic Mass: 272.17494467
• SMILES: n1c(c(cnc1N)CC)NCCc1nc(cc(n1)C)C
• Canonical SMILES: CCc1cnc(nc1NCCc1nc(C)cc(n1)C)N
• InChI: InChI=1S/C14H20N6/c1-4-11-8-17-14(15)20-13(11)16-6-5-12-18-9(2)7-10(3)19-12/h7-8H,4-6H2,1-3H3,(H3,15,16,17,20)
• InChIKey: QIFGGHOKDPWLEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-5-ethylpyrimidine-2,4-diamine
• IUPAC Traditional name: N4-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-5-ethylpyrimidine-2,4-diamine
• Synonyms: N~4~-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-5-ethylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.585577
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.5796376
• LogD (pH = 7.4): 1.6186764
• Log P: 1.8069346
• Molar Refractivity: 82.1882 cm^3
• Polarizability: 29.361856 Å^3
• Polar Surface Area: 89.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.3
• LOG S: -2.71
• Polar Surface Area: 89.61 Å^2
• Rotatable Bonds: 5