N-(furan-2-ylmethyl)-7-(propan-2-yl)-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase ID: 497845
• Molecular Formular: C19H19N5O2S
• Molecular Mass: 381.45146
• Monoisotopic Mass: 381.12594587
• SMILES: c12n(c(cc(n1)C(=O)N(Cc1sccc1)Cc1occc1)C(C)C)ncn2
• Canonical SMILES: O=C(c1nc2ncnn2c(c1)C(C)C)N(Cc1cccs1)Cc1ccco1
• InChI: InChI=1S/C19H19N5O2S/c1-13(2)17-9-16(22-19-20-12-21-24(17)19)18(25)23(10-14-5-3-7-26-14)11-15-6-4-8-27-15/h3-9,12-13H,10-11H2,1-2H3
• InChIKey: IAOSUYCLFPQGIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-7-(propan-2-yl)-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-7-isopropyl-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• Synonyms: N-(2-furylmethyl)-7-isopropyl-N-(2-thienylmethyl)[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4055254
• LogD (pH = 7.4): 3.4055262
• Log P: 3.4055262
• Molar Refractivity: 114.756 cm^3
• Polarizability: 38.2445 Å^3
• Polar Surface Area: 76.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.63
• LOG S: -3.37
• Polar Surface Area: 76.53 Å^2
• Rotatable Bonds: 6