N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1-[4-(1H-pyrazol-1-yl)phenyl]piperidin-4-amine

• ChemBase ID: 503040
• Molecular Formular: C20H22N6S
• Molecular Mass: 378.49388
• Monoisotopic Mass: 378.16266573
• SMILES: c12nc(cn1ccs2)CNC1CCN(c2ccc(n3nccc3)cc2)CC1
• Canonical SMILES: c1cnn(c1)c1ccc(cc1)N1CCC(CC1)NCc1cn2c(n1)scc2
• InChI: InChI=1S/C20H22N6S/c1-8-22-26(9-1)19-4-2-18(3-5-19)24-10-6-16(7-11-24)21-14-17-15-25-12-13-27-20(25)23-17/h1-5,8-9,12-13,15-16,21H,6-7,10-11,14H2
• InChIKey: BYJUTMDKMMXBRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1-[4-(1H-pyrazol-1-yl)phenyl]piperidin-4-amine
• IUPAC Traditional name: N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1-[4-(pyrazol-1-yl)phenyl]piperidin-4-amine
• Synonyms: N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1-[4-(1H-pyrazol-1-yl)phenyl]-4-piperidinamine

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.258002
• Log P: 2.4368162
• Molar Refractivity: 120.5495 cm^3
• Polarizability: 41.617588 Å^3
• Polar Surface Area: 50.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5279945

供应商提供(Chembridge)

• Log P: 2.81
• LOG S: -3.35
• Polar Surface Area: 50.39 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1