2-{5-[2-(morpholin-4-yl)pyrimidin-5-yl]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase ID: 839423
• Molecular Formular: C17H20N6O2S
• Molecular Mass: 372.4447
• Monoisotopic Mass: 372.13684491
• SMILES: c1(nc(nn1CCO)Cc1sccc1)c1cnc(nc1)N1CCOCC1
• Canonical SMILES: OCCn1nc(nc1c1cnc(nc1)N1CCOCC1)Cc1cccs1
• InChI: InChI=1S/C17H20N6O2S/c24-6-3-23-16(20-15(21-23)10-14-2-1-9-26-14)13-11-18-17(19-12-13)22-4-7-25-8-5-22/h1-2,9,11-12,24H,3-8,10H2
• InChIKey: VVYQTTBZGUZCKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[2-(morpholin-4-yl)pyrimidin-5-yl]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{5-[2-(morpholin-4-yl)pyrimidin-5-yl]-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl}ethanol
• Synonyms: 2-[5-(2-morpholin-4-ylpyrimidin-5-yl)-3-(2-thienylmethyl)-1H-1,2,4-triazol-1-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.383664
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.8248733
• LogD (pH = 7.4): 1.8250109
• Log P: 1.8250127
• Molar Refractivity: 121.879 cm^3
• Polarizability: 37.490772 Å^3
• Polar Surface Area: 89.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.51
• LOG S: -3.21
• Polar Surface Area: 89.19 Å^2
• Rotatable Bonds: 6