2-methyl-5-({2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}methyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol

• ChemBase ID: 862756
• Molecular Formular: C18H23N5OS
• Molecular Mass: 357.47312
• Monoisotopic Mass: 357.16233138
• SMILES: n12c(nc(n2)C)nc(cc1O)CN1C(CCc2sccc2)CCCC1
• Canonical SMILES: Cc1nn2c(n1)nc(cc2O)CN1CCCCC1CCc1cccs1
• InChI: InChI=1S/C18H23N5OS/c1-13-19-18-20-14(11-17(24)23(18)21-13)12-22-9-3-2-5-15(22)7-8-16-6-4-10-25-16/h4,6,10-11,15,24H,2-3,5,7-9,12H2,1H3
• InChIKey: SZTZHVIHJJTSFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-({2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}methyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
• IUPAC Traditional name: 2-methyl-5-({2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}methyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
• Synonyms: 2-methyl-5-({2-[2-(2-thienyl)ethyl]-1-piperidinyl}methyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.61229
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9798204
• LogD (pH = 7.4): 3.4600892
• Log P: 3.3018045
• Molar Refractivity: 110.3087 cm^3
• Polarizability: 37.594482 Å^3
• Polar Surface Area: 66.55 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: 2.66
• LOG S: -3.07
• Polar Surface Area: 66.55 Å^2
• Rotatable Bonds: 5