3-[(6-amino-2-methylpyrimidin-4-yl)amino]-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase ID: 687984
• Molecular Formular: C12H19N5O
• Molecular Mass: 249.31216
• Monoisotopic Mass: 249.15896025
• SMILES: n1c(nc(cc1NCCC(=O)N1CCCC1)N)C
• Canonical SMILES: O=C(N1CCCC1)CCNc1cc(N)nc(n1)C
• InChI: InChI=1S/C12H19N5O/c1-9-15-10(13)8-11(16-9)14-5-4-12(18)17-6-2-3-7-17/h8H,2-7H2,1H3,(H3,13,14,15,16)
• InChIKey: BLOSZYGHYWGZPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(6-amino-2-methylpyrimidin-4-yl)amino]-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC Traditional name: 3-[(6-amino-2-methylpyrimidin-4-yl)amino]-1-(pyrrolidin-1-yl)propan-1-one
• Synonyms: 2-methyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)pyrimidine-4,6-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0665681
• LogD (pH = 7.4): -0.72357494
• Log P: 0.35266697
• Molar Refractivity: 72.8085 cm^3
• Polarizability: 25.971495 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.34
• LOG S: -1.68
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4