N-(1-benzylpyrrolidin-3-yl)-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase ID: 349189
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c12n(c(cc(n1)C(=O)NC1CN(Cc3ccccc3)CC1)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)NC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C20H24N6O/c1-14(2)18-10-17(24-20-21-13-22-26(18)20)19(27)23-16-8-9-25(12-16)11-15-6-4-3-5-7-15/h3-7,10,13-14,16H,8-9,11-12H2,1-2H3,(H,23,27)
• InChIKey: QARDNMWDIZWDGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpyrrolidin-3-yl)-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC Traditional name: N-(1-benzylpyrrolidin-3-yl)-7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• Synonyms: N-(1-benzyl-3-pyrrolidinyl)-7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.008804
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.08798412
• LogD (pH = 7.4): 1.8367279
• Log P: 2.4510953
• Molar Refractivity: 116.5516 cm^3
• Polarizability: 39.403862 Å^3
• Polar Surface Area: 75.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.16
• LOG S: -2.85
• Polar Surface Area: 75.42 Å^2
• Rotatable Bonds: 5