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

• ChemBase ID: 723983
• Molecular Formular: C17H20N4OS
• Molecular Mass: 328.4319
• Monoisotopic Mass: 328.13578228
• SMILES: N1(c2ncccn2)CC(NCc2scc(C#CCO)c2)CCC1
• Canonical SMILES: OCC#Cc1csc(c1)CNC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C17H20N4OS/c22-9-2-4-14-10-16(23-13-14)11-20-15-5-1-8-21(12-15)17-18-6-3-7-19-17/h3,6-7,10,13,15,20,22H,1,5,8-9,11-12H2
• InChIKey: QHXRGCHWIDOWHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.091501
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.72033095
• LogD (pH = 7.4): 0.8012631
• Log P: 2.2815752
• Molar Refractivity: 90.9828 cm^3
• Polarizability: 34.81052 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: -4.05
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 6