N-(1-benzylpyrrolidin-3-yl)-2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}acetamide

• ChemBase ID: 756606
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c12n(nc(n1)CC(=O)NC1CN(Cc3ccccc3)CC1)c(cc(n2)C)C
• Canonical SMILES: O=C(Cc1nn2c(n1)nc(cc2C)C)NC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C20H24N6O/c1-14-10-15(2)26-20(21-14)23-18(24-26)11-19(27)22-17-8-9-25(13-17)12-16-6-4-3-5-7-16/h3-7,10,17H,8-9,11-13H2,1-2H3,(H,22,27)
• InChIKey: AWFAZHLZRRIXGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpyrrolidin-3-yl)-2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}acetamide
• IUPAC Traditional name: N-(1-benzylpyrrolidin-3-yl)-2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}acetamide
• Synonyms: N-(1-benzylpyrrolidin-3-yl)-2-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.205514
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.38219014
• LogD (pH = 7.4): 1.4058052
• Log P: 2.2223678
• Molar Refractivity: 116.2318 cm^3
• Polarizability: 39.532272 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: 1.77
• LOG S: -3.37
• Polar Surface Area: 75.42 Å^2
• Rotatable Bonds: 5