3-{1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]pyrrolidin-2-yl}pyridine

• ChemBase ID: 793264
• Molecular Formular: C18H20N6O
• Molecular Mass: 336.391
• Monoisotopic Mass: 336.16985929
• SMILES: c12n(c(cc(n1)C(=O)N1C(c3cnccc3)CCC1)C(C)C)ncn2
• Canonical SMILES: O=C(N1CCCC1c1cccnc1)c1cc(C(C)C)n2c(n1)ncn2
• InChI: InChI=1S/C18H20N6O/c1-12(2)16-9-14(22-18-20-11-21-24(16)18)17(25)23-8-4-6-15(23)13-5-3-7-19-10-13/h3,5,7,9-12,15H,4,6,8H2,1-2H3
• InChIKey: LMXQUUUOBYITTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]pyrrolidin-2-yl}pyridine
• IUPAC Traditional name: 3-(1-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}pyrrolidin-2-yl)pyridine
• Synonyms: 7-isopropyl-5-{[2-(3-pyridinyl)-1-pyrrolidinyl]carbonyl}[1,2,4]triazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8872311
• LogD (pH = 7.4): 1.9548643
• Log P: 1.9558171
• Molar Refractivity: 105.9169 cm^3
• Polarizability: 35.150608 Å^3
• Polar Surface Area: 76.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.2
• LOG S: -1.49
• Polar Surface Area: 76.28 Å^2
• Rotatable Bonds: 3