2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)-1-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}ethan-1-one

• ChemBase ID: 471038
• Molecular Formular: C17H28N8OS
• Molecular Mass: 392.52222
• Monoisotopic Mass: 392.21067856
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)N1CCN(Cc2nc(sc2)C)CC1
• Canonical SMILES: CN(C(C)C)Cc1nnnn1CC(=O)N1CCN(CC1)Cc1csc(n1)C
• InChI: InChI=1S/C17H28N8OS/c1-13(2)22(4)10-16-19-20-21-25(16)11-17(26)24-7-5-23(6-8-24)9-15-12-27-14(3)18-15/h12-13H,5-11H2,1-4H3
• InChIKey: VTELGBRGPDGEJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)-1-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)-1-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}ethanone
• Synonyms: N-methyl-N-{[1-(2-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-piperazinyl}-2-oxoethyl)-1H-tetrazol-5-yl]methyl}-2-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -1.5780438
• LogD (pH = 7.4): -0.36291257
• Log P: -0.30602717
• Molar Refractivity: 118.0615 cm^3
• Polarizability: 40.20724 Å^3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 0.87
• LOG S: 0.66
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 6