N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase ID: 837933
• Molecular Formular: C17H18N6O
• Molecular Mass: 322.36442
• Monoisotopic Mass: 322.15420923
• SMILES: n1c(nn2c1nccc2)C(=O)NCC1N(Cc2c(C1)cccc2)C
• Canonical SMILES: CN1Cc2ccccc2CC1CNC(=O)c1nn2c(n1)nccc2
• InChI: InChI=1S/C17H18N6O/c1-22-11-13-6-3-2-5-12(13)9-14(22)10-19-16(24)15-20-17-18-7-4-8-23(17)21-15/h2-8,14H,9-11H2,1H3,(H,19,24)
• InChIKey: GEBJMTQXJUNWBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC Traditional name: N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• Synonyms: N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl][1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.76501
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.19032986
• LogD (pH = 7.4): 1.697612
• Log P: 1.9209847
• Molar Refractivity: 102.8524 cm^3
• Polarizability: 33.967037 Å^3
• Polar Surface Area: 75.42 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: 0.91
• LOG S: -2.33
• Polar Surface Area: 75.42 Å^2
• Rotatable Bonds: 3