4-methyl-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]pyrimidin-2-amine

• ChemBase ID: 529934
• Molecular Formular: C15H20N4S
• Molecular Mass: 288.4111
• Monoisotopic Mass: 288.14086766
• SMILES: c1(nc(ccn1)C)NC1CN(Cc2sccc2)CCC1
• Canonical SMILES: Cc1ccnc(n1)NC1CCCN(C1)Cc1cccs1
• InChI: InChI=1S/C15H20N4S/c1-12-6-7-16-15(17-12)18-13-4-2-8-19(10-13)11-14-5-3-9-20-14/h3,5-7,9,13H,2,4,8,10-11H2,1H3,(H,16,17,18)
• InChIKey: GGBPPQBFTWLONI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]pyrimidin-2-amine
• IUPAC Traditional name: 4-methyl-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]pyrimidin-2-amine
• Synonyms: 4-methyl-N-[1-(2-thienylmethyl)piperidin-3-yl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.842955
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.33304253
• LogD (pH = 7.4): 1.4345123
• Log P: 2.4542334
• Molar Refractivity: 84.1864 cm^3
• Polarizability: 31.531506 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.48
• LOG S: -2.41
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 4