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

• ChemBase ID: 370185
• Molecular Formular: C17H25N5OS
• Molecular Mass: 347.4783
• Monoisotopic Mass: 347.17798145
• SMILES: c12c(c(sc1ncnc2N1CCN(CC1)C)C(=O)NCC(C)C)C
• Canonical SMILES: CC(CNC(=O)c1sc2c(c1C)c(ncn2)N1CCN(CC1)C)C
• InChI: InChI=1S/C17H25N5OS/c1-11(2)9-18-16(23)14-12(3)13-15(19-10-20-17(13)24-14)22-7-5-21(4)6-8-22/h10-11H,5-9H2,1-4H3,(H,18,23)
• InChIKey: MRVRTBRFOGBZPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.620915
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8148129
• LogD (pH = 7.4): 2.4529793
• Log P: 2.8073237
• Molar Refractivity: 99.3518 cm^3
• Polarizability: 37.182392 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: 1.86
• LOG S: -3.82