3-{[(4-chlorophenyl)methyl]({2-methylthieno[2,3-d]pyrimidin-4-yl})amino}propan-1-ol

• ChemBase ID: 688352
• Molecular Formular: C17H18ClN3OS
• Molecular Mass: 347.86232
• Monoisotopic Mass: 347.08591089
• SMILES: c1(c2c(nc(n1)C)scc2)N(Cc1ccc(Cl)cc1)CCCO
• Canonical SMILES: OCCCN(c1nc(C)nc2c1ccs2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C17H18ClN3OS/c1-12-19-16(15-7-10-23-17(15)20-12)21(8-2-9-22)11-13-3-5-14(18)6-4-13/h3-7,10,22H,2,8-9,11H2,1H3
• InChIKey: BYZMNHAIBSNKLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(4-chlorophenyl)methyl]({2-methylthieno[2,3-d]pyrimidin-4-yl})amino}propan-1-ol
• IUPAC Traditional name: 3-{[(4-chlorophenyl)methyl]({2-methylthieno[2,3-d]pyrimidin-4-yl})amino}propan-1-ol
• Synonyms: 3-[(4-chlorobenzyl)(2-methylthieno[2,3-d]pyrimidin-4-yl)amino]propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.932568
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.167261
• LogD (pH = 7.4): 4.2664165
• Log P: 4.267843
• Molar Refractivity: 95.9566 cm^3
• Polarizability: 36.400238 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.37
• LOG S: -5.47
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 6