2-(4-{5-methyl-4-[(3-phenylpropyl)amino]thieno[2,3-d]pyrimidine-6-carbonyl}piperazin-1-yl)ethan-1-ol

• ChemBase ID: 323073
• Molecular Formular: C23H29N5O2S
• Molecular Mass: 439.57366
• Monoisotopic Mass: 439.20419619
• SMILES: c1(c(c2c(s1)ncnc2NCCCc1ccccc1)C)C(=O)N1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)C(=O)c1sc2c(c1C)c(NCCCc1ccccc1)ncn2
• InChI: InChI=1S/C23H29N5O2S/c1-17-19-21(24-9-5-8-18-6-3-2-4-7-18)25-16-26-22(19)31-20(17)23(30)28-12-10-27(11-13-28)14-15-29/h2-4,6-7,16,29H,5,8-15H2,1H3,(H,24,25,26)
• InChIKey: WYQZBVMAICOLLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{5-methyl-4-[(3-phenylpropyl)amino]thieno[2,3-d]pyrimidine-6-carbonyl}piperazin-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-(4-{5-methyl-4-[(3-phenylpropyl)amino]thieno[2,3-d]pyrimidine-6-carbonyl}piperazin-1-yl)ethanol
• Synonyms: 2-[4-({5-methyl-4-[(3-phenylpropyl)amino]thieno[2,3-d]pyrimidin-6-yl}carbonyl)-1-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.593007
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.2349427
• LogD (pH = 7.4): 2.8985853
• Log P: 2.9190319
• Molar Refractivity: 126.5304 cm^3
• Polarizability: 47.316547 Å^3
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.51
• LOG S: -4.32
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 8