N-{2-methylthieno[3,2-d]pyrimidin-4-yl}-1-azabicyclo[2.2.2]octan-3-amine

• ChemBase ID: 788131
• Molecular Formular: C14H18N4S
• Molecular Mass: 274.38452
• Monoisotopic Mass: 274.1252176
• SMILES: c1(c2c(nc(n1)C)ccs2)NC1CN2CCC1CC2
• Canonical SMILES: Cc1nc(NC2CN3CCC2CC3)c2c(n1)ccs2
• InChI: InChI=1S/C14H18N4S/c1-9-15-11-4-7-19-13(11)14(16-9)17-12-8-18-5-2-10(12)3-6-18/h4,7,10,12H,2-3,5-6,8H2,1H3,(H,15,16,17)
• InChIKey: DKPVMFFICBGLLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-methylthieno[3,2-d]pyrimidin-4-yl}-1-azabicyclo[2.2.2]octan-3-amine
• IUPAC Traditional name: N-{2-methylthieno[3,2-d]pyrimidin-4-yl}-1-azabicyclo[2.2.2]octan-3-amine
• Synonyms: N-1-azabicyclo[2.2.2]oct-3-yl-2-methylthieno[3,2-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.634796
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.22970247
• LogD (pH = 7.4): 1.5794165
• Log P: 2.3337567
• Molar Refractivity: 78.7924 cm^3
• Polarizability: 30.571018 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.33
• LOG S: -2.69
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 2