N-butyl-4-{[2-(4-methoxyphenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 608849
• Molecular Formular: C21H26N4O2S
• Molecular Mass: 398.52174
• Monoisotopic Mass: 398.17764709
• SMILES: c1(c(c2c(s1)ncnc2NCCc1ccc(cc1)OC)C)C(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)c1sc2c(c1C)c(NCCc1ccc(cc1)OC)ncn2
• InChI: InChI=1S/C21H26N4O2S/c1-4-5-11-23-20(26)18-14(2)17-19(24-13-25-21(17)28-18)22-12-10-15-6-8-16(27-3)9-7-15/h6-9,13H,4-5,10-12H2,1-3H3,(H,23,26)(H,22,24,25)
• InChIKey: YOONDGKEDJULED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.63062
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.258435
• LogD (pH = 7.4): 4.2599773
• Log P: 4.2599974
• Molar Refractivity: 115.0271 cm^3
• Polarizability: 42.888466 Å^3
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.88
• LOG S: -6.15
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 6