5-methyl-6-(4-methylpiperazine-1-carbonyl)-N-[1-(thiophen-2-yl)propyl]thieno[2,3-d]pyrimidin-4-amine

• ChemBase ID: 582456
• Molecular Formular: C20H25N5OS2
• Molecular Mass: 415.5754
• Monoisotopic Mass: 415.15005245
• SMILES: c1(c(c2c(s1)ncnc2NC(c1sccc1)CC)C)C(=O)N1CCN(CC1)C
• Canonical SMILES: CCC(c1cccs1)Nc1ncnc2c1c(C)c(s2)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C20H25N5OS2/c1-4-14(15-6-5-11-27-15)23-18-16-13(2)17(28-19(16)22-12-21-18)20(26)25-9-7-24(3)8-10-25/h5-6,11-12,14H,4,7-10H2,1-3H3,(H,21,22,23)
• InChIKey: FMNURQKURBQXAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-6-(4-methylpiperazine-1-carbonyl)-N-[1-(thiophen-2-yl)propyl]thieno[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: 5-methyl-6-(4-methylpiperazine-1-carbonyl)-N-[1-(thiophen-2-yl)propyl]thieno[2,3-d]pyrimidin-4-amine
• Synonyms: 5-methyl-6-[(4-methyl-1-piperazinyl)carbonyl]-N-[1-(2-thienyl)propyl]thieno[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.248325
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.918116
• LogD (pH = 7.4): 3.6990433
• Log P: 3.7278826
• Molar Refractivity: 116.7148 cm^3
• Polarizability: 43.593708 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.5
• LOG S: -3.96
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4