6,7-dimethoxy-N-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase ID: 864136
• Molecular Formular: C19H21N5O3
• Molecular Mass: 367.40174
• Monoisotopic Mass: 367.16443956
• SMILES: c12n(nc(n1)C)cccc2NC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)Nc1cccn2c1nc(n2)C
• InChI: InChI=1S/C19H21N5O3/c1-12-20-18-15(5-4-7-24(18)22-12)21-19(25)23-8-6-13-9-16(26-2)17(27-3)10-14(13)11-23/h4-5,7,9-10H,6,8,11H2,1-3H3,(H,21,25)
• InChIKey: YVUDIHPIJGJARM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-N-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC Traditional name: 6,7-dimethoxy-N-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}-3,4-dihydro-1H-isoquinoline-2-carboxamide
• Synonyms: 6,7-dimethoxy-N-(2-methyl[1,2,4]triazolo[1,5-a]pyridin-8-yl)-3,4-dihydroisoquinoline-2(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.097493
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.690004
• LogD (pH = 7.4): 2.6900623
• Log P: 2.690148
• Molar Refractivity: 113.5578 cm^3
• Polarizability: 37.786663 Å^3
• Polar Surface Area: 80.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.25
• LOG S: -2.95
• Polar Surface Area: 80.99 Å^2
• Rotatable Bonds: 3