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

• ChemBase ID: 692382
• Molecular Formular: C23H27N5O2S
• Molecular Mass: 437.55778
• Monoisotopic Mass: 437.18854613
• SMILES: c1(c(c2c(s1)ncnc2NCCCN1C(=O)CCC1)C)C(=O)NCc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CNC(=O)c1sc2c(c1C)c(NCCCN1CCCC1=O)ncn2
• InChI: InChI=1S/C23H27N5O2S/c1-15-6-8-17(9-7-15)13-25-22(30)20-16(2)19-21(26-14-27-23(19)31-20)24-10-4-12-28-11-3-5-18(28)29/h6-9,14H,3-5,10-13H2,1-2H3,(H,25,30)(H,24,26,27)
• InChIKey: SFTBFSUNLCROJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.616334
• 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: 46.382175 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: 3.76
• LOG S: -5.54
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 8