(2S)-2-amino-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]-4-(methylsulfanyl)butan-1-one

• ChemBase ID: 511047
• Molecular Formular: C16H26N4OS
• Molecular Mass: 322.46884
• Monoisotopic Mass: 322.18273247
• SMILES: C(=O)(N1CCN(c2cc(ncc2)C)CCC1)[C@@H](N)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCCN(CC1)c1ccnc(c1)C)N
• InChI: InChI=1S/C16H26N4OS/c1-13-12-14(4-6-18-13)19-7-3-8-20(10-9-19)16(21)15(17)5-11-22-2/h4,6,12,15H,3,5,7-11,17H2,1-2H3/t15-/m0/s1
• InChIKey: QJDIHFFGNZUFOQ-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]-4-(methylsulfanyl)butan-1-one
• IUPAC Traditional name: (2S)-2-amino-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]-4-(methylsulfanyl)butan-1-one
• Synonyms: (2S)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-4-(methylthio)-1-oxo-2-butanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.6887786
• LogD (pH = 7.4): -1.8730173
• Log P: 0.42502385
• Molar Refractivity: 93.0502 cm^3
• Polarizability: 35.811188 Å^3
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.51
• LOG S: -2.84
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 5