methyl 3-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]propanoate

• ChemBase ID: 690428
• Molecular Formular: C13H19N3O2
• Molecular Mass: 249.30886
• Monoisotopic Mass: 249.14772686
• SMILES: c1(nc(cc(n1)C)C1CCC1)NCCC(=O)OC
• Canonical SMILES: COC(=O)CCNc1nc(C)cc(n1)C1CCC1
• InChI: InChI=1S/C13H19N3O2/c1-9-8-11(10-4-3-5-10)16-13(15-9)14-7-6-12(17)18-2/h8,10H,3-7H2,1-2H3,(H,14,15,16)
• InChIKey: FKMPFEOEQHTBTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]propanoate
• IUPAC Traditional name: methyl 3-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]propanoate
• Synonyms: methyl N-(4-cyclobutyl-6-methylpyrimidin-2-yl)-beta-alaninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.927593
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4654436
• LogD (pH = 7.4): 1.5481292
• Log P: 1.549295
• Molar Refractivity: 69.5984 cm^3
• Polarizability: 26.151318 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.34
• LOG S: -3.02
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 6