1-[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-(thiophen-2-yl)ethan-1-one

• ChemBase ID: 537199
• Molecular Formular: C15H18N4OS
• Molecular Mass: 302.39462
• Monoisotopic Mass: 302.12013222
• SMILES: C(=O)(N1CCC(c2nc(ncc2)N)CC1)Cc1sccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1ccnc(n1)N)Cc1cccs1
• InChI: InChI=1S/C15H18N4OS/c16-15-17-6-3-13(18-15)11-4-7-19(8-5-11)14(20)10-12-2-1-9-21-12/h1-3,6,9,11H,4-5,7-8,10H2,(H2,16,17,18)
• InChIKey: NWGAIFNQHNTPPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-(thiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-(thiophen-2-yl)ethanone
• Synonyms: 4-[1-(2-thienylacetyl)piperidin-4-yl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.530277
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4887766
• LogD (pH = 7.4): 1.49167
• Log P: 1.4917071
• Molar Refractivity: 83.5695 cm^3
• Polarizability: 31.31308 Å^3
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.22
• LOG S: -2.45
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 3