4,6-dimethyl-2-[4-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperazin-1-yl]pyridine-3-carbonitrile

• ChemBase ID: 605861
• Molecular Formular: C19H22N6S
• Molecular Mass: 366.48318
• Monoisotopic Mass: 366.16266573
• SMILES: c12n(c(c(n1)C)CN1CCN(c3c(c(cc(n3)C)C)C#N)CC1)ccs2
• Canonical SMILES: N#Cc1c(C)cc(nc1N1CCN(CC1)Cc1c(C)nc2n1ccs2)C
• InChI: InChI=1S/C19H22N6S/c1-13-10-14(2)21-18(16(13)11-20)24-6-4-23(5-7-24)12-17-15(3)22-19-25(17)8-9-26-19/h8-10H,4-7,12H2,1-3H3
• InChIKey: DBPGMNGCYYAJEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-2-[4-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperazin-1-yl]pyridine-3-carbonitrile
• IUPAC Traditional name: 4,6-dimethyl-2-[4-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperazin-1-yl]pyridine-3-carbonitrile
• Synonyms: 4,6-dimethyl-2-{4-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]piperazin-1-yl}nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3947095
• LogD (pH = 7.4): 2.3552594
• Log P: 2.4019315
• Molar Refractivity: 116.5836 cm^3
• Polarizability: 38.942 Å^3
• Polar Surface Area: 60.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.41
• LOG S: -3.19
• Polar Surface Area: 60.46 Å^2
• Rotatable Bonds: 3