(2S)-2-amino-3-(1H-imidazol-4-yl)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one

• ChemBase ID: 436470
• Molecular Formular: C16H23N5OS
• Molecular Mass: 333.45172
• Monoisotopic Mass: 333.16233138
• SMILES: C(=O)(N1CCN(Cc2sccc2)CCC1)[C@H](Cc1nc[nH]c1)N
• Canonical SMILES: N[C@H](C(=O)N1CCCN(CC1)Cc1cccs1)Cc1nc[nH]c1
• InChI: InChI=1S/C16H23N5OS/c17-15(9-13-10-18-12-19-13)16(22)21-5-2-4-20(6-7-21)11-14-3-1-8-23-14/h1,3,8,10,12,15H,2,4-7,9,11,17H2,(H,18,19)/t15-/m0/s1
• InChIKey: CMPFUMUMKXPMQH-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(1H-imidazol-4-yl)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
• IUPAC Traditional name: (2S)-2-amino-3-(1H-imidazol-4-yl)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
• Synonyms: (2S)-3-(1H-imidazol-4-yl)-1-oxo-1-[4-(2-thienylmethyl)-1,4-diazepan-1-yl]-2-propanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.092113
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.5993967
• LogD (pH = 7.4): -0.8879213
• Log P: 0.17381178
• Molar Refractivity: 91.5269 cm^3
• Polarizability: 35.501923 Å^3
• Polar Surface Area: 78.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.29
• LOG S: -3.19
• Polar Surface Area: 78.25 Å^2
• Rotatable Bonds: 5