2-[(2-amino-5-ethylpyrimidin-4-yl)(methyl)amino]-N-butylacetamide

• ChemBase ID: 497558
• Molecular Formular: C13H23N5O
• Molecular Mass: 265.35462
• Monoisotopic Mass: 265.19026038
• SMILES: n1c(N(CC(=O)NCCCC)C)c(cnc1N)CC
• Canonical SMILES: CCCCNC(=O)CN(c1nc(N)ncc1CC)C
• InChI: InChI=1S/C13H23N5O/c1-4-6-7-15-11(19)9-18(3)12-10(5-2)8-16-13(14)17-12/h8H,4-7,9H2,1-3H3,(H,15,19)(H2,14,16,17)
• InChIKey: CBQYZFGTWHGXNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-amino-5-ethylpyrimidin-4-yl)(methyl)amino]-N-butylacetamide
• IUPAC Traditional name: 2-[(2-amino-5-ethylpyrimidin-4-yl)(methyl)amino]-N-butylacetamide
• Synonyms: N~2~-(2-amino-5-ethylpyrimidin-4-yl)-N~1~-butyl-N~2~-methylglycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.372934
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5804907
• LogD (pH = 7.4): 1.6393362
• Log P: 1.7787027
• Molar Refractivity: 78.4301 cm^3
• Polarizability: 28.529606 Å^3
• Polar Surface Area: 84.14 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: 1.71
• LOG S: -2.37
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 7