N,N-dimethyl-3-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrazin-2-amine

• ChemBase ID: 497319
• Molecular Formular: C18H23N7S
• Molecular Mass: 369.48712
• Monoisotopic Mass: 369.17356477
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(c2c(nccn2)N(C)C)CCC1
• Canonical SMILES: CN(c1nccnc1N1CCCC(C1)c1nccn1Cc1ncsc1)C
• InChI: InChI=1S/C18H23N7S/c1-23(2)17-18(20-6-5-19-17)24-8-3-4-14(10-24)16-21-7-9-25(16)11-15-12-26-13-22-15/h5-7,9,12-14H,3-4,8,10-11H2,1-2H3
• InChIKey: OXFXYCKFABPGAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-3-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrazin-2-amine
• IUPAC Traditional name: N,N-dimethyl-3-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrazin-2-amine
• Synonyms: N,N-dimethyl-3-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-2-pyrazinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.146105
• LogD (pH = 7.4): 1.9597361
• Log P: 2.061522
• Molar Refractivity: 104.4616 cm^3
• Polarizability: 38.455433 Å^3
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.24
• LOG S: -2.95
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 5