N4-(azepan-2-ylmethyl)-5-ethylpyrimidine-2,4-diamine

• ChemBase ID: 400669
• Molecular Formular: C13H23N5
• Molecular Mass: 249.35522
• Monoisotopic Mass: 249.19534576
• SMILES: n1c(c(cnc1N)CC)NCC1NCCCCC1
• Canonical SMILES: CCc1cnc(nc1NCC1CCCCCN1)N
• InChI: InChI=1S/C13H23N5/c1-2-10-8-17-13(14)18-12(10)16-9-11-6-4-3-5-7-15-11/h8,11,15H,2-7,9H2,1H3,(H3,14,16,17,18)
• InChIKey: JDGWYTGXGFAMHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-(azepan-2-ylmethyl)-5-ethylpyrimidine-2,4-diamine
• IUPAC Traditional name: N4-(azepan-2-ylmethyl)-5-ethylpyrimidine-2,4-diamine
• Synonyms: N~4~-(azepan-2-ylmethyl)-5-ethylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.584114
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.5402367
• LogD (pH = 7.4): -0.66474515
• Log P: 1.9151196
• Molar Refractivity: 76.6558 cm^3
• Polarizability: 28.106625 Å^3
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.65
• LOG S: -1.56
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 4