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

• ChemBase ID: 652249
• Molecular Formular: C21H26N4O2S
• Molecular Mass: 398.52174
• Monoisotopic Mass: 398.17764709
• SMILES: c1(c(c2c(s1)ncnc2NCCc1ccc(cc1)OC)C)C(=O)NC(CC)C
• Canonical SMILES: CCC(NC(=O)c1sc2c(c1C)c(NCCc1ccc(cc1)OC)ncn2)C
• InChI: InChI=1S/C21H26N4O2S/c1-5-13(2)25-20(26)18-14(3)17-19(23-12-24-21(17)28-18)22-11-10-15-6-8-16(27-4)9-7-15/h6-9,12-13H,5,10-11H2,1-4H3,(H,25,26)(H,22,23,24)
• InChIKey: ISQWBFKEVSBYLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.741377
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.230444
• LogD (pH = 7.4): 4.2319837
• Log P: 4.2320037
• Molar Refractivity: 114.8449 cm^3
• Polarizability: 42.888474 Å^3
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.66
• LOG S: -5.89
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 6