2-[(2-amino-5,6-dimethylpyrimidin-4-yl)amino]-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase ID: 739181
• Molecular Formular: C12H19N5O
• Molecular Mass: 249.31216
• Monoisotopic Mass: 249.15896025
• SMILES: n1c(c(c(nc1N)C)C)NCC(=O)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)CNc1nc(N)nc(c1C)C
• InChI: InChI=1S/C12H19N5O/c1-8-9(2)15-12(13)16-11(8)14-7-10(18)17-5-3-4-6-17/h3-7H2,1-2H3,(H3,13,14,15,16)
• InChIKey: BSOYJSDEDYWBMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-amino-5,6-dimethylpyrimidin-4-yl)amino]-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-[(2-amino-5,6-dimethylpyrimidin-4-yl)amino]-1-(pyrrolidin-1-yl)ethanone
• Synonyms: 5,6-dimethyl-N~4~-(2-oxo-2-pyrrolidin-1-ylethyl)pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.75937
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6566167
• LogD (pH = 7.4): -0.41784078
• Log P: 0.13581303
• Molar Refractivity: 72.7499 cm^3
• Polarizability: 25.899242 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.23
• LOG S: -1.5
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 3