(2S)-4-methyl-2-{[5-(naphthalen-2-yl)-1,2,4-triazin-3-yl]amino}pentanamide

• ChemBase ID: 687720
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: c1(nc(c2cc3c(cc2)cccc3)cnn1)N[C@H](C(=O)N)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)N)Nc1nncc(n1)c1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C19H21N5O/c1-12(2)9-16(18(20)25)22-19-23-17(11-21-24-19)15-8-7-13-5-3-4-6-14(13)10-15/h3-8,10-12,16H,9H2,1-2H3,(H2,20,25)(H,22,23,24)/t16-/m0/s1
• InChIKey: BDEWGYJGOXXUNG-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-methyl-2-{[5-(naphthalen-2-yl)-1,2,4-triazin-3-yl]amino}pentanamide
• IUPAC Traditional name: (2S)-4-methyl-2-{[5-(naphthalen-2-yl)-1,2,4-triazin-3-yl]amino}pentanamide
• Synonyms: N~2~-[5-(2-naphthyl)-1,2,4-triazin-3-yl]-L-leucinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.617379
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7378588
• LogD (pH = 7.4): 2.735486
• Log P: 2.7379973
• Molar Refractivity: 100.0141 cm^3
• Polarizability: 39.5558 Å^3
• Polar Surface Area: 93.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.5
• LOG S: -3.51
• Polar Surface Area: 93.79 Å^2
• Rotatable Bonds: 5