4-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-N-methyl-1,3-thiazol-2-amine

• ChemBase ID: 679935
• Molecular Formular: C18H25N5OS
• Molecular Mass: 359.489
• Monoisotopic Mass: 359.17798145
• SMILES: c1(nc(sc1)NC)C(=O)N1CC(c2n(ccn2)CC2CCC2)CCC1
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C18H25N5OS/c1-19-18-21-15(12-25-18)17(24)23-8-3-6-14(11-23)16-20-7-9-22(16)10-13-4-2-5-13/h7,9,12-14H,2-6,8,10-11H2,1H3,(H,19,21)
• InChIKey: LJGYIWDTMJLDST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-N-methyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-{3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-N-methyl-1,3-thiazol-2-amine
• Synonyms: 4-({3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)-N-methyl-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.208166
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6852909
• LogD (pH = 7.4): 2.3231523
• Log P: 2.3519359
• Molar Refractivity: 99.9107 cm^3
• Polarizability: 37.24361 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.45
• LOG S: -2.21
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5