3-[5-({[1-(pyrimidin-2-yl)piperidin-3-yl]amino}methyl)thiophen-2-yl]prop-2-yn-1-ol

• ChemBase ID: 555165
• Molecular Formular: C17H20N4OS
• Molecular Mass: 328.4319
• Monoisotopic Mass: 328.13578228
• SMILES: N1(c2ncccn2)CC(NCc2sc(C#CCO)cc2)CCC1
• Canonical SMILES: OCC#Cc1ccc(s1)CNC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C17H20N4OS/c22-11-2-5-15-6-7-16(23-15)12-20-14-4-1-10-21(13-14)17-18-8-3-9-19-17/h3,6-9,14,20,22H,1,4,10-13H2
• InChIKey: ISHYRKXNRZAIGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-({[1-(pyrimidin-2-yl)piperidin-3-yl]amino}methyl)thiophen-2-yl]prop-2-yn-1-ol
• IUPAC Traditional name: 3-[5-({[1-(pyrimidin-2-yl)piperidin-3-yl]amino}methyl)thiophen-2-yl]prop-2-yn-1-ol
• Synonyms: 3-[5-({[1-(2-pyrimidinyl)-3-piperidinyl]amino}methyl)-2-thienyl]-2-propyn-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.009588
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5641152
• LogD (pH = 7.4): 0.98503685
• Log P: 2.4140146
• Molar Refractivity: 90.7669 cm^3
• Polarizability: 34.82059 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.08
• LOG S: -4.08
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 6