5-ethyl-N4-[2-phenyl-2-(piperidin-1-yl)ethyl]pyrimidine-2,4-diamine

• ChemBase ID: 676160
• Molecular Formular: C19H27N5
• Molecular Mass: 325.45118
• Monoisotopic Mass: 325.22664589
• SMILES: n1c(c(cnc1N)CC)NCC(N1CCCCC1)c1ccccc1
• Canonical SMILES: CCc1cnc(nc1NCC(c1ccccc1)N1CCCCC1)N
• InChI: InChI=1S/C19H27N5/c1-2-15-13-22-19(20)23-18(15)21-14-17(16-9-5-3-6-10-16)24-11-7-4-8-12-24/h3,5-6,9-10,13,17H,2,4,7-8,11-12,14H2,1H3,(H3,20,21,22,23)
• InChIKey: UHDGZBCJDJAXSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-N4-[2-phenyl-2-(piperidin-1-yl)ethyl]pyrimidine-2,4-diamine
• IUPAC Traditional name: 5-ethyl-N4-[2-phenyl-2-(piperidin-1-yl)ethyl]pyrimidine-2,4-diamine
• Synonyms: 5-ethyl-N~4~-(2-phenyl-2-piperidin-1-ylethyl)pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.583647
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.46663848
• LogD (pH = 7.4): 2.0793645
• Log P: 3.578072
• Molar Refractivity: 101.9621 cm^3
• Polarizability: 37.710632 Å^3
• Polar Surface Area: 67.07 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: 4.17
• LOG S: -3.33
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 6