methyl 2-({[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amino)-4-(methylsulfanyl)butanoate

• ChemBase ID: 752607
• Molecular Formular: C19H29N5O3S2
• Molecular Mass: 439.59526
• Monoisotopic Mass: 439.17118181
• SMILES: c1(nc2n(c1CNC(C(=O)OC)CCSC)ccs2)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CSCCC(C(=O)OC)NCc1c(nc2n1ccs2)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C19H29N5O3S2/c1-22-6-4-7-23(9-8-22)17(25)16-15(24-10-12-29-19(24)21-16)13-20-14(5-11-28-3)18(26)27-2/h10,12,14,20H,4-9,11,13H2,1-3H3
• InChIKey: LLNSTCIWHPGZRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-({[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amino)-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: methyl 2-({[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amino)-4-(methylsulfanyl)butanoate
• Synonyms: methyl N-({6-[(4-methyl-1,4-diazepan-1-yl)carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)methioninate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5335352
• LogD (pH = 7.4): 0.25156558
• Log P: 0.70659274
• Molar Refractivity: 128.4895 cm^3
• Polarizability: 44.959934 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.16
• LOG S: -2.42
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 7