(3S)-N,N-dimethyl-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}azepan-3-amine

• ChemBase ID: 685439
• Molecular Formular: C14H20N6O
• Molecular Mass: 288.3482
• Monoisotopic Mass: 288.16985929
• SMILES: c12n(nnn1)ccc(C(=O)N1C[C@@H](N(C)C)CCCC1)c2
• Canonical SMILES: CN([C@H]1CCCCN(C1)C(=O)c1ccn2c(c1)nnn2)C
• InChI: InChI=1S/C14H20N6O/c1-18(2)12-5-3-4-7-19(10-12)14(21)11-6-8-20-13(9-11)15-16-17-20/h6,8-9,12H,3-5,7,10H2,1-2H3/t12-/m0/s1
• InChIKey: NOYNPMMIZUOMKO-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-N,N-dimethyl-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}azepan-3-amine
• IUPAC Traditional name: (3S)-N,N-dimethyl-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}azepan-3-amine
• Synonyms: (3S)-N,N-dimethyl-1-(tetrazolo[1,5-a]pyridin-7-ylcarbonyl)azepan-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.1707134
• LogD (pH = 7.4): -0.57683504
• Log P: 1.0297028
• Molar Refractivity: 92.8539 cm^3
• Polarizability: 29.924915 Å^3
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.69
• LOG S: -2.02
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 2