3-(2-amino-4-{[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amino}-6-methylpyrimidin-5-yl)propanoic acid

• ChemBase ID: 598276
• Molecular Formular: C16H24N6O2
• Molecular Mass: 332.40076
• Monoisotopic Mass: 332.19607404
• SMILES: c1(nc(nc(c1CCC(=O)O)C)N)N(CCc1c([nH]nc1C)C)C
• Canonical SMILES: OC(=O)CCc1c(C)nc(nc1N(CCc1c(C)n[nH]c1C)C)N
• InChI: InChI=1S/C16H24N6O2/c1-9-13(5-6-14(23)24)15(19-16(17)18-9)22(4)8-7-12-10(2)20-21-11(12)3/h5-8H2,1-4H3,(H,20,21)(H,23,24)(H2,17,18,19)
• InChIKey: PWIQCOYTBKFBGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-4-{[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amino}-6-methylpyrimidin-5-yl)propanoic acid
• IUPAC Traditional name: 3-(2-amino-4-{[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amino}-6-methylpyrimidin-5-yl)propanoic acid
• Synonyms: 3-{2-amino-4-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amino]-6-methylpyrimidin-5-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0537157
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.6946659
• LogD (pH = 7.4): -0.808043
• Log P: -0.70081353
• Molar Refractivity: 95.4071 cm^3
• Polarizability: 34.035294 Å^3
• Polar Surface Area: 121.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.89
• LOG S: -3.16
• Polar Surface Area: 121.02 Å^2
• Rotatable Bonds: 7