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

• ChemBase ID: 431184
• Molecular Formular: C23H27N5O2S
• Molecular Mass: 437.55778
• Monoisotopic Mass: 437.18854613
• SMILES: c1(c(c2c(s1)ncnc2NCCCN1C(=O)CCC1)C)C(=O)NCc1c(C)cccc1
• Canonical SMILES: O=C1CCCN1CCCNc1ncnc2c1c(C)c(s2)C(=O)NCc1ccccc1C
• InChI: InChI=1S/C23H27N5O2S/c1-15-7-3-4-8-17(15)13-25-22(30)20-16(2)19-21(26-14-27-23(19)31-20)24-10-6-12-28-11-5-9-18(28)29/h3-4,7-8,14H,5-6,9-13H2,1-2H3,(H,25,30)(H,24,26,27)
• InChIKey: YKDRKLOFYYLYBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.610621
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.8494637
• LogD (pH = 7.4): 2.8510115
• Log P: 2.8510313
• Molar Refractivity: 125.0275 cm^3
• Polarizability: 46.38243 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.71
• LOG S: -5.29
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 8