3-methyl-N-[1-(pyrimidin-2-yl)piperidin-3-yl]thiophene-2-carboxamide

• ChemBase ID: 430910
• Molecular Formular: C15H18N4OS
• Molecular Mass: 302.39462
• Monoisotopic Mass: 302.12013222
• SMILES: C(=O)(c1c(ccs1)C)NC1CN(c2ncccn2)CCC1
• Canonical SMILES: O=C(c1sccc1C)NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C15H18N4OS/c1-11-5-9-21-13(11)14(20)18-12-4-2-8-19(10-12)15-16-6-3-7-17-15/h3,5-7,9,12H,2,4,8,10H2,1H3,(H,18,20)
• InChIKey: HOTCBGGJYUTSMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-[1-(pyrimidin-2-yl)piperidin-3-yl]thiophene-2-carboxamide
• IUPAC Traditional name: 3-methyl-N-[1-(pyrimidin-2-yl)piperidin-3-yl]thiophene-2-carboxamide
• Synonyms: 3-methyl-N-[1-(2-pyrimidinyl)-3-piperidinyl]-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.888908
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6022987
• LogD (pH = 7.4): 2.6044424
• Log P: 2.6044698
• Molar Refractivity: 84.3033 cm^3
• Polarizability: 31.038866 Å^3
• Polar Surface Area: 58.12 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: 2.0
• LOG S: -4.81
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 3