4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-5-methyl-N-(2-methylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 857564
• Molecular Formular: C22H28N4O3S
• Molecular Mass: 428.54772
• Monoisotopic Mass: 428.18821178
• SMILES: c1(c(c2c(s1)ncnc2NCCc1cc(c(cc1)OC)OC)C)C(=O)NCC(C)C
• Canonical SMILES: COc1cc(CCNc2ncnc3c2c(C)c(s3)C(=O)NCC(C)C)ccc1OC
• InChI: InChI=1S/C22H28N4O3S/c1-13(2)11-24-21(27)19-14(3)18-20(25-12-26-22(18)30-19)23-9-8-15-6-7-16(28-4)17(10-15)29-5/h6-7,10,12-13H,8-9,11H2,1-5H3,(H,24,27)(H,23,25,26)
• InChIKey: RNZJOVYWIDMOIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-5-methyl-N-(2-methylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: 4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-5-methyl-N-(2-methylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: 4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-N-isobutyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.627053
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.021168
• LogD (pH = 7.4): 4.0227103
• Log P: 4.02273
• Molar Refractivity: 121.3609 cm^3
• Polarizability: 45.41842 Å^3
• Polar Surface Area: 85.37 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.48
• LOG S: -5.94
• Polar Surface Area: 85.37 Å^2
• Rotatable Bonds: 6