4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-N,5-dimethyl-N-(1,2-oxazol-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 692311
• Molecular Formular: C23H25N5O4S
• Molecular Mass: 467.5407
• Monoisotopic Mass: 467.16272531
• SMILES: c1(c(c2c(s1)ncnc2NCCc1cc(c(cc1)OC)OC)C)C(=O)N(Cc1nocc1)C
• Canonical SMILES: COc1cc(CCNc2ncnc3c2c(C)c(s3)C(=O)N(Cc2nocc2)C)ccc1OC
• InChI: InChI=1S/C23H25N5O4S/c1-14-19-21(24-9-7-15-5-6-17(30-3)18(11-15)31-4)25-13-26-22(19)33-20(14)23(29)28(2)12-16-8-10-32-27-16/h5-6,8,10-11,13H,7,9,12H2,1-4H3,(H,24,25,26)
• InChIKey: VLNWSGQVXDJOMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-N,5-dimethyl-N-(1,2-oxazol-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: 4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-N,5-dimethyl-N-(1,2-oxazol-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: 4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-N-(3-isoxazolylmethyl)-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.011093
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.1710556
• LogD (pH = 7.4): 3.172574
• Log P: 3.1725934
• Molar Refractivity: 128.0458 cm^3
• Polarizability: 47.355614 Å^3
• Polar Surface Area: 102.61 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.88
• LOG S: -4.56
• Polar Surface Area: 102.61 Å^2
• Rotatable Bonds: 7