5-[4-(1-butyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-N,4-dimethyl-1,3-thiazol-2-amine

• ChemBase ID: 786311
• Molecular Formular: C18H27N5OS
• Molecular Mass: 361.50488
• Monoisotopic Mass: 361.19363151
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)CCCC)CC2)c(nc(s1)NC)C
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)C(=O)c1sc(nc1C)NC
• InChI: InChI=1S/C18H27N5OS/c1-4-5-9-22-12-8-20-16(22)14-6-10-23(11-7-14)17(24)15-13(2)21-18(19-3)25-15/h8,12,14H,4-7,9-11H2,1-3H3,(H,19,21)
• InChIKey: ARSIFPDUWIBRAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(1-butyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-N,4-dimethyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-[4-(1-butylimidazol-2-yl)piperidine-1-carbonyl]-N,4-dimethyl-1,3-thiazol-2-amine
• Synonyms: 5-{[4-(1-butyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-N,4-dimethyl-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.841726
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.491118
• LogD (pH = 7.4): 2.1420789
• Log P: 2.1727407
• Molar Refractivity: 102.1429 cm^3
• Polarizability: 37.885586 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.99
• LOG S: -2.68
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6