3-(2-amino-1,3-thiazol-4-yl)-1-[(3S)-3-(dimethylamino)azepan-1-yl]propan-1-one

• ChemBase ID: 736863
• Molecular Formular: C14H24N4OS
• Molecular Mass: 296.43156
• Monoisotopic Mass: 296.16708241
• SMILES: n1c(scc1CCC(=O)N1C[C@@H](N(C)C)CCCC1)N
• Canonical SMILES: CN([C@H]1CCCCN(C1)C(=O)CCc1csc(n1)N)C
• InChI: InChI=1S/C14H24N4OS/c1-17(2)12-5-3-4-8-18(9-12)13(19)7-6-11-10-20-14(15)16-11/h10,12H,3-9H2,1-2H3,(H2,15,16)/t12-/m0/s1
• InChIKey: UQXJHMNSAYEPBJ-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-1-[(3S)-3-(dimethylamino)azepan-1-yl]propan-1-one
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-1-[(3S)-3-(dimethylamino)azepan-1-yl]propan-1-one
• Synonyms: (3S)-1-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-N,N-dimethylazepan-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.73421
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2489986
• LogD (pH = 7.4): -0.5950583
• Log P: 1.0127828
• Molar Refractivity: 82.3718 cm^3
• Polarizability: 31.512035 Å^3
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.89
• LOG S: -2.12
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 4