N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxamide

• ChemBase ID: 323132
• Molecular Formular: C18H20N6O
• Molecular Mass: 336.391
• Monoisotopic Mass: 336.16985929
• SMILES: n12c(nnn1)ccc(c2)C(=O)N(CC1N(Cc2c(C1)cccc2)C)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)c1ccc2n(c1)nnn2)C
• InChI: InChI=1S/C18H20N6O/c1-22-10-14-6-4-3-5-13(14)9-16(22)12-23(2)18(25)15-7-8-17-19-20-21-24(17)11-15/h3-8,11,16H,9-10,12H2,1-2H3
• InChIKey: ZPOYYQKESSZFCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxamide
• IUPAC Traditional name: N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxamide
• Synonyms: N-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]tetrazolo[1,5-a]pyridine-6-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.11437238
• LogD (pH = 7.4): 1.549491
• Log P: 1.9436983
• Molar Refractivity: 108.6341 cm^3
• Polarizability: 35.80642 Å^3
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.43
• LOG S: -2.02
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 3