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

• ChemBase ID: 397010
• Molecular Formular: C21H26N4O2S
• Molecular Mass: 398.52174
• Monoisotopic Mass: 398.17764709
• SMILES: c1(c(c2c(s1)ncnc2NCCc1ccc(cc1)OC)C)C(=O)NCC(C)C
• Canonical SMILES: COc1ccc(cc1)CCNc1ncnc2c1c(C)c(s2)C(=O)NCC(C)C
• InChI: InChI=1S/C21H26N4O2S/c1-13(2)11-23-20(26)18-14(3)17-19(24-12-25-21(17)28-18)22-10-9-15-5-7-16(27-4)8-6-15/h5-8,12-13H,9-11H2,1-4H3,(H,23,26)(H,22,24,25)
• InChIKey: XBSYWJINGMLEET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.627053
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.178839
• LogD (pH = 7.4): 4.180382
• Log P: 4.1804013
• Molar Refractivity: 114.8977 cm^3
• Polarizability: 42.888466 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: 4.75
• LOG S: -5.95
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 6