N,N-diethyl-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 444247
• Molecular Formular: C17H25N5OS
• Molecular Mass: 347.4783
• Monoisotopic Mass: 347.17798145
• SMILES: c1(c(c2c(s1)ncnc2N1CCN(CC1)C)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1sc2c(c1C)c(ncn2)N1CCN(CC1)C)CC
• InChI: InChI=1S/C17H25N5OS/c1-5-21(6-2)17(23)14-12(3)13-15(18-11-19-16(13)24-14)22-9-7-20(4)8-10-22/h11H,5-10H2,1-4H3
• InChIKey: WTCRXVCBLMFJOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: N,N-diethyl-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: N,N-diethyl-5-methyl-4-(4-methyl-1-piperazinyl)thieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.50834733
• LogD (pH = 7.4): 2.1462796
• Log P: 2.5003123
• Molar Refractivity: 100.0015 cm^3
• Polarizability: 37.182426 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.14
• LOG S: -2.17
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 2