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

• ChemBase ID: 509052
• Molecular Formular: C21H26N4O2S
• Molecular Mass: 398.52174
• Monoisotopic Mass: 398.17764709
• SMILES: c1(c(c2c(s1)ncnc2NCCc1ccc(cc1)OC)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1sc2c(c1C)c(NCCc1ccc(cc1)OC)ncn2)CC
• InChI: InChI=1S/C21H26N4O2S/c1-5-25(6-2)21(26)18-14(3)17-19(23-13-24-20(17)28-18)22-12-11-15-7-9-16(27-4)10-8-15/h7-10,13H,5-6,11-12H2,1-4H3,(H,22,23,24)
• InChIKey: SGPZNMMYTVMYFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.011385
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.8718503
• LogD (pH = 7.4): 3.8733706
• Log P: 3.8733902
• Molar Refractivity: 115.5474 cm^3
• Polarizability: 42.888504 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.04
• LOG S: -4.98
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5