{[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}[3-(2-methyl-1H-imidazol-1-yl)propyl]amine

• ChemBase ID: 630046
• Molecular Formular: C21H30N6OS
• Molecular Mass: 414.5675
• Monoisotopic Mass: 414.22018061
• SMILES: c1(nc2n(c1CNCCCn1c(ncc1)C)ccs2)C(=O)N1CCCCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCCCn1ccnc1C)ccs2)N1CCCCCCC1
• InChI: InChI=1S/C21H30N6OS/c1-17-23-9-13-25(17)12-7-8-22-16-18-19(24-21-27(18)14-15-29-21)20(28)26-10-5-3-2-4-6-11-26/h9,13-15,22H,2-8,10-12,16H2,1H3
• InChIKey: DSZHJDDZIHOWON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}[3-(2-methyl-1H-imidazol-1-yl)propyl]amine
• IUPAC Traditional name: {[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}[3-(2-methylimidazol-1-yl)propyl]amine
• Synonyms: N-{[6-(1-azocanylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-3-(2-methyl-1H-imidazol-1-yl)-1-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0684524
• LogD (pH = 7.4): 0.35504583
• Log P: 1.7848983
• Molar Refractivity: 127.7283 cm^3
• Polarizability: 43.975056 Å^3
• Polar Surface Area: 67.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.19
• LOG S: -4.53
• Polar Surface Area: 67.46 Å^2
• Rotatable Bonds: 7