{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}({[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amine

• ChemBase ID: 630160
• Molecular Formular: C22H31N5OS
• Molecular Mass: 413.57944
• Monoisotopic Mass: 413.22493164
• SMILES: c1(nc2n(c1CNCC[C@H]1[C@H]3C=C[C@H](C3)C1)ccs2)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1nc2n(c1CNCC[C@@H]1C[C@H]3C[C@@H]1C=C3)ccs2
• InChI: InChI=1S/C22H31N5OS/c1-25-7-2-8-26(10-9-25)21(28)20-19(27-11-12-29-22(27)24-20)15-23-6-5-18-14-16-3-4-17(18)13-16/h3-4,11-12,16-18,23H,2,5-10,13-15H2,1H3/t16-,17+,18-/m1/s1
• InChIKey: IZMGRFCBYIGYLQ-FGTMMUONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}({[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amine
• IUPAC Traditional name: {2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}({[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amine
• Synonyms: 2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]-N-({6-[(4-methyl-1,4-diazepan-1-yl)carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.4383044
• LogD (pH = 7.4): -0.15368956
• Log P: 1.6472429
• Molar Refractivity: 130.2868 cm^3
• Polarizability: 44.903767 Å^3
• Polar Surface Area: 52.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.12
• LOG S: -3.46
• Polar Surface Area: 52.88 Å^2
• Rotatable Bonds: 6