N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase ID: 603875
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: c12c(cnn1cc(cn2)CCO)C(=O)NCc1cc2c(c([nH]c2cc1)C)C
• Canonical SMILES: OCCc1cnc2n(c1)ncc2C(=O)NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C20H21N5O2/c1-12-13(2)24-18-4-3-14(7-16(12)18)8-22-20(27)17-10-23-25-11-15(5-6-26)9-21-19(17)25/h3-4,7,9-11,24,26H,5-6,8H2,1-2H3,(H,22,27)
• InChIKey: OZOXBZJTMACXBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• Synonyms: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.775302
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.7848148
• LogD (pH = 7.4): 1.7848166
• Log P: 1.7848183
• Molar Refractivity: 115.2096 cm^3
• Polarizability: 39.60833 Å^3
• Polar Surface Area: 95.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.17
• LOG S: -4.81
• Polar Surface Area: 95.31 Å^2
• Rotatable Bonds: 5