5-ethyl-N4-[4-(pyrrolidin-1-yl)butyl]pyrimidine-2,4-diamine

• ChemBase ID: 850278
• Molecular Formular: C14H25N5
• Molecular Mass: 263.3818
• Monoisotopic Mass: 263.21099583
• SMILES: n1c(c(cnc1N)CC)NCCCCN1CCCC1
• Canonical SMILES: CCc1cnc(nc1NCCCCN1CCCC1)N
• InChI: InChI=1S/C14H25N5/c1-2-12-11-17-14(15)18-13(12)16-7-3-4-8-19-9-5-6-10-19/h11H,2-10H2,1H3,(H3,15,16,17,18)
• InChIKey: LRLZCUCGOOPSGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-N4-[4-(pyrrolidin-1-yl)butyl]pyrimidine-2,4-diamine
• IUPAC Traditional name: 5-ethyl-N4-[4-(pyrrolidin-1-yl)butyl]pyrimidine-2,4-diamine
• Synonyms: 5-ethyl-N~4~-(4-pyrrolidin-1-ylbutyl)pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.586163
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.7887228
• LogD (pH = 7.4): -0.82497305
• Log P: 1.9265857
• Molar Refractivity: 82.5883 cm^3
• Polarizability: 29.948635 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.91
• LOG S: -1.91
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 7