N-[2-(dimethylamino)-3-methylbutyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxamide

• ChemBase ID: 720587
• Molecular Formular: C13H20N6O
• Molecular Mass: 276.3375
• Monoisotopic Mass: 276.16985929
• SMILES: n12c(nnn1)ccc(c2)C(=O)NCC(N(C)C)C(C)C
• Canonical SMILES: CC(C(N(C)C)CNC(=O)c1ccc2n(c1)nnn2)C
• InChI: InChI=1S/C13H20N6O/c1-9(2)11(18(3)4)7-14-13(20)10-5-6-12-15-16-17-19(12)8-10/h5-6,8-9,11H,7H2,1-4H3,(H,14,20)
• InChIKey: VDYQWISRGSMKNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)-3-methylbutyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxamide
• IUPAC Traditional name: N-[2-(dimethylamino)-3-methylbutyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxamide
• Synonyms: N-[2-(dimethylamino)-3-methylbutyl]tetrazolo[1,5-a]pyridine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.567815
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.109493
• LogD (pH = 7.4): -0.652627
• Log P: 1.1999637
• Molar Refractivity: 89.5594 cm^3
• Polarizability: 28.807297 Å^3
• Polar Surface Area: 75.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.25
• LOG S: -2.74
• Polar Surface Area: 75.42 Å^2
• Rotatable Bonds: 5