3-{2-amino-4-methyl-6-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]pyrimidin-5-yl}propanoic acid

• ChemBase ID: 865655
• Molecular Formular: C16H22N6O3
• Molecular Mass: 346.38428
• Monoisotopic Mass: 346.17533859
• SMILES: c1(nc(nc(c1CCC(=O)O)C)N)N1CCC(c2nc(on2)C)CC1
• Canonical SMILES: OC(=O)CCc1c(C)nc(nc1N1CCC(CC1)c1noc(n1)C)N
• InChI: InChI=1S/C16H22N6O3/c1-9-12(3-4-13(23)24)15(20-16(17)18-9)22-7-5-11(6-8-22)14-19-10(2)25-21-14/h11H,3-8H2,1-2H3,(H,23,24)(H2,17,18,20)
• InChIKey: NFSZCRVXDZCIPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-amino-4-methyl-6-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]pyrimidin-5-yl}propanoic acid
• IUPAC Traditional name: 3-{2-amino-4-methyl-6-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]pyrimidin-5-yl}propanoic acid
• Synonyms: 3-{2-amino-4-methyl-6-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]pyrimidin-5-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8791692
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -0.47853824
• LogD (pH = 7.4): -0.60308003
• Log P: -0.48848876
• Molar Refractivity: 94.0883 cm^3
• Polarizability: 33.60989 Å^3
• Polar Surface Area: 131.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.25
• LOG S: -3.18
• Polar Surface Area: 131.26 Å^2
• Rotatable Bonds: 5