2-[3-({2-methylthieno[2,3-d]pyrimidin-4-yl}amino)propyl]phenol

• ChemBase ID: 453984
• Molecular Formular: C16H17N3OS
• Molecular Mass: 299.39068
• Monoisotopic Mass: 299.10923318
• SMILES: c12c(c(nc(n1)C)NCCCc1c(O)cccc1)ccs2
• Canonical SMILES: Cc1nc(NCCCc2ccccc2O)c2c(n1)scc2
• InChI: InChI=1S/C16H17N3OS/c1-11-18-15(13-8-10-21-16(13)19-11)17-9-4-6-12-5-2-3-7-14(12)20/h2-3,5,7-8,10,20H,4,6,9H2,1H3,(H,17,18,19)
• InChIKey: DYSRADVFGBGXLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-({2-methylthieno[2,3-d]pyrimidin-4-yl}amino)propyl]phenol
• IUPAC Traditional name: 2-[3-({2-methylthieno[2,3-d]pyrimidin-4-yl}amino)propyl]phenol
• Synonyms: 2-{3-[(2-methylthieno[2,3-d]pyrimidin-4-yl)amino]propyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.29078
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.9535654
• LogD (pH = 7.4): 4.089233
• Log P: 4.0918407
• Molar Refractivity: 87.0962 cm^3
• Polarizability: 32.599728 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.98
• LOG S: -4.2
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 5