[(2S)-1-(4-{[(2-fluorophenyl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carbonyl)pyrrolidin-2-yl]methanol

• ChemBase ID: 344711
• Molecular Formular: C20H21FN4O2S
• Molecular Mass: 400.4697432
• Monoisotopic Mass: 400.13692515
• SMILES: c1(c(c2c(s1)ncnc2NCc1c(F)cccc1)C)C(=O)N1[C@H](CO)CCC1
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)c1sc2c(c1C)c(ncn2)NCc1ccccc1F
• InChI: InChI=1S/C20H21FN4O2S/c1-12-16-18(22-9-13-5-2-3-7-15(13)21)23-11-24-19(16)28-17(12)20(27)25-8-4-6-14(25)10-26/h2-3,5,7,11,14,26H,4,6,8-10H2,1H3,(H,22,23,24)/t14-/m0/s1
• InChIKey: LFZXTRKIBMEDEC-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S)-1-(4-{[(2-fluorophenyl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carbonyl)pyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2S)-1-(4-{[(2-fluorophenyl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carbonyl)pyrrolidin-2-yl]methanol
• Synonyms: [(2S)-1-({4-[(2-fluorobenzyl)amino]-5-methylthieno[2,3-d]pyrimidin-6-yl}carbonyl)-2-pyrrolidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.091387
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.945538
• LogD (pH = 7.4): 2.946931
• Log P: 2.9469488
• Molar Refractivity: 108.5519 cm^3
• Polarizability: 40.048447 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.75
• LOG S: -4.92
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 5