2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-1-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 406307
• Molecular Formular: C17H21N9O
• Molecular Mass: 367.40834
• Monoisotopic Mass: 367.18690634
• SMILES: n1(c(nnn1)N)CC(=O)N1CC(c2n(ccn2)Cc2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1ccccn1)Cn1nnnc1N
• InChI: InChI=1S/C17H21N9O/c18-17-21-22-23-26(17)12-15(27)24-8-3-4-13(10-24)16-20-7-9-25(16)11-14-5-1-2-6-19-14/h1-2,5-7,9,13H,3-4,8,10-12H2,(H2,18,21,23)
• InChIKey: RPTRIUQRPZCNRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-1-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(5-amino-1,2,3,4-tetrazol-1-yl)-1-{3-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• Synonyms: 1-(2-oxo-2-{3-[1-(2-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}ethyl)-1H-tetrazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.289204
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.1715776
• LogD (pH = 7.4): -0.4587556
• Log P: -0.43141842
• Molar Refractivity: 111.2764 cm^3
• Polarizability: 36.827934 Å^3
• Polar Surface Area: 120.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.18
• LOG S: -0.88
• Polar Surface Area: 120.64 Å^2
• Rotatable Bonds: 5