2-[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]-2-azabicyclo[2.2.1]heptane

• ChemBase ID: 437763
• Molecular Formular: C19H25N5OS
• Molecular Mass: 371.4997
• Monoisotopic Mass: 371.17798145
• SMILES: c1(c(c2c(s1)ncnc2N1CCN(CC1)C)C)C(=O)N1C2CC(C1)CC2
• Canonical SMILES: CN1CCN(CC1)c1ncnc2c1c(C)c(s2)C(=O)N1CC2CC1CC2
• InChI: InChI=1S/C19H25N5OS/c1-12-15-17(23-7-5-22(2)6-8-23)20-11-21-18(15)26-16(12)19(25)24-10-13-3-4-14(24)9-13/h11,13-14H,3-10H2,1-2H3
• InChIKey: TXDKVRULDILHQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]-2-azabicyclo[2.2.1]heptane
• IUPAC Traditional name: 2-[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]-2-azabicyclo[2.2.1]heptane
• Synonyms: 6-(2-azabicyclo[2.2.1]hept-2-ylcarbonyl)-5-methyl-4-(4-methyl-1-piperazinyl)thieno[2,3-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.5963989
• LogD (pH = 7.4): 2.2342908
• Log P: 2.5882697
• Molar Refractivity: 105.0565 cm^3
• Polarizability: 39.412212 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.2
• LOG S: -2.91
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 2