5-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-{[1-(thiophen-2-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 355004
• Molecular Formular: C22H27N5O2S2
• Molecular Mass: 457.61208
• Monoisotopic Mass: 457.16061713
• SMILES: c12c(c(sc1ncnc2NC(c1sccc1)CC)C(=O)NCCCN1C(=O)CCC1)C
• Canonical SMILES: CCC(c1cccs1)Nc1ncnc2c1c(C)c(s2)C(=O)NCCCN1CCCC1=O
• InChI: InChI=1S/C22H27N5O2S2/c1-3-15(16-7-5-12-30-16)26-20-18-14(2)19(31-22(18)25-13-24-20)21(29)23-9-6-11-27-10-4-8-17(27)28/h5,7,12-13,15H,3-4,6,8-11H2,1-2H3,(H,23,29)(H,24,25,26)
• InChIKey: KOXLNCLEIOKTCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-{[1-(thiophen-2-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: 5-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-{[1-(thiophen-2-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: 5-methyl-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-4-{[1-(2-thienyl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.618062
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.1882524
• LogD (pH = 7.4): 3.1895716
• Log P: 3.1895885
• Molar Refractivity: 125.819 cm^3
• Polarizability: 46.986504 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.34
• LOG S: -4.97
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 8