N-{2-[(4-{[2-(3-methoxyphenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidin-6-yl)formamido]ethyl}acetamide

• ChemBase ID: 688751
• Molecular Formular: C21H25N5O3S
• Molecular Mass: 427.5199
• Monoisotopic Mass: 427.16781069
• SMILES: c1(c(c2c(s1)ncnc2NCCc1cc(OC)ccc1)C)C(=O)NCCNC(=O)C
• Canonical SMILES: COc1cccc(c1)CCNc1ncnc2c1c(C)c(s2)C(=O)NCCNC(=O)C
• InChI: InChI=1S/C21H25N5O3S/c1-13-17-19(23-8-7-15-5-4-6-16(11-15)29-3)25-12-26-21(17)30-18(13)20(28)24-10-9-22-14(2)27/h4-6,11-12H,7-10H2,1-3H3,(H,22,27)(H,24,28)(H,23,25,26)
• InChIKey: WZGKMOJDNUJPLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(4-{[2-(3-methoxyphenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidin-6-yl)formamido]ethyl}acetamide
• IUPAC Traditional name: N-{2-[(4-{[2-(3-methoxyphenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidin-6-yl)formamido]ethyl}acetamide
• Synonyms: N-[2-(acetylamino)ethyl]-4-{[2-(3-methoxyphenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.459693
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.9563994
• LogD (pH = 7.4): 1.9579413
• Log P: 1.957961
• Molar Refractivity: 118.5471 cm^3
• Polarizability: 44.129765 Å^3
• Polar Surface Area: 105.24 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.69
• LOG S: -4.8
• Polar Surface Area: 105.24 Å^2
• Rotatable Bonds: 8