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

• ChemBase ID: 838207
• Molecular Formular: C17H16N6O
• Molecular Mass: 320.34854
• Monoisotopic Mass: 320.13855916
• SMILES: n1c(nn2c1nccc2)C(=O)NCc1cc2c(c([nH]c2cc1)C)C
• Canonical SMILES: O=C(c1nn2c(n1)nccc2)NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C17H16N6O/c1-10-11(2)20-14-5-4-12(8-13(10)14)9-19-16(24)15-21-17-18-6-3-7-23(17)22-15/h3-8,20H,9H2,1-2H3,(H,19,24)
• InChIKey: KYBCKODFWATGAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.762291
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6030502
• LogD (pH = 7.4): 2.6030486
• Log P: 2.6030502
• Molar Refractivity: 103.1309 cm^3
• Polarizability: 34.52016 Å^3
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.63
• LOG S: -4.04
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 3