dimethyl({2-[2-(1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperidin-4-yl)-1H-imidazol-1-yl]ethyl})amine

• ChemBase ID: 747851
• Molecular Formular: C18H24N8O
• Molecular Mass: 368.43616
• Monoisotopic Mass: 368.20730743
• SMILES: n12c(nnn1)ccc(C(=O)N1CCC(c3n(ccn3)CCN(C)C)CC1)c2
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)C(=O)c1ccc2n(c1)nnn2)C
• InChI: InChI=1S/C18H24N8O/c1-23(2)11-12-24-10-7-19-17(24)14-5-8-25(9-6-14)18(27)15-3-4-16-20-21-22-26(16)13-15/h3-4,7,10,13-14H,5-6,8-9,11-12H2,1-2H3
• InChIKey: WAQSHZSGTQMFAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl({2-[2-(1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperidin-4-yl)-1H-imidazol-1-yl]ethyl})amine
• IUPAC Traditional name: dimethyl({2-[2-(1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperidin-4-yl)imidazol-1-yl]ethyl})amine
• Synonyms: N,N-dimethyl-2-{2-[1-(tetrazolo[1,5-a]pyridin-6-ylcarbonyl)-4-piperidinyl]-1H-imidazol-1-yl}ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.8785934
• LogD (pH = 7.4): -0.91365916
• Log P: 0.6175425
• Molar Refractivity: 115.1301 cm^3
• Polarizability: 38.099453 Å^3
• Polar Surface Area: 84.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -1.17
• LOG S: -2.2
• Polar Surface Area: 84.45 Å^2
• Rotatable Bonds: 5