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

• ChemBase ID: 582214
• Molecular Formular: C23H23N5O2S
• Molecular Mass: 433.52602
• Monoisotopic Mass: 433.157246
• SMILES: c1(c(c2c(s1)ncnc2NCCc1ccc(cc1)OC)C)C(=O)NCc1ccncc1
• Canonical SMILES: COc1ccc(cc1)CCNc1ncnc2c1c(C)c(s2)C(=O)NCc1ccncc1
• InChI: InChI=1S/C23H23N5O2S/c1-15-19-21(25-12-9-16-3-5-18(30-2)6-4-16)27-14-28-23(19)31-20(15)22(29)26-13-17-7-10-24-11-8-17/h3-8,10-11,14H,9,12-13H2,1-2H3,(H,26,29)(H,25,27,28)
• InChIKey: JPOZMEUQPDZIEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(4-methoxyphenyl)ethyl]amino}-5-methyl-N-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: 4-{[2-(4-methoxyphenyl)ethyl]amino}-5-methyl-N-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: 4-{[2-(4-methoxyphenyl)ethyl]amino}-5-methyl-N-(4-pyridinylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.562593
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.3316562
• LogD (pH = 7.4): 3.4412582
• Log P: 3.442899
• Molar Refractivity: 123.6092 cm^3
• Polarizability: 46.057407 Å^3
• Polar Surface Area: 89.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.76
• LOG S: -6.04
• Polar Surface Area: 89.03 Å^2
• Rotatable Bonds: 7