(2S)-4-methyl-2-[4-(pyrimidin-5-yl)-1H-1,2,3-triazol-1-yl]pentanamide

• ChemBase ID: 323809
• Molecular Formular: C12H16N6O
• Molecular Mass: 260.29504
• Monoisotopic Mass: 260.13855916
• SMILES: n1(nnc(c1)c1cncnc1)[C@H](C(=O)N)CC(C)C
• Canonical SMILES: CC(C[C@H](n1nnc(c1)c1cncnc1)C(=O)N)C
• InChI: InChI=1S/C12H16N6O/c1-8(2)3-11(12(13)19)18-6-10(16-17-18)9-4-14-7-15-5-9/h4-8,11H,3H2,1-2H3,(H2,13,19)/t11-/m0/s1
• InChIKey: MISYQRLXUNQIGN-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-methyl-2-[4-(pyrimidin-5-yl)-1H-1,2,3-triazol-1-yl]pentanamide
• IUPAC Traditional name: (2S)-4-methyl-2-[4-(pyrimidin-5-yl)-1,2,3-triazol-1-yl]pentanamide
• Synonyms: (2S)-4-methyl-2-(4-pyrimidin-5-yl-1H-1,2,3-triazol-1-yl)pentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.427141
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.62370485
• LogD (pH = 7.4): 0.6237104
• Log P: 0.62371045
• Molar Refractivity: 80.8212 cm^3
• Polarizability: 27.69475 Å^3
• Polar Surface Area: 99.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.54
• LOG S: -1.95
• Polar Surface Area: 99.58 Å^2
• Rotatable Bonds: 5