4-(5-methyl-4-{[1-(thiophen-2-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carbonyl)piperazin-2-one

• ChemBase ID: 654047
• Molecular Formular: C19H21N5O2S2
• Molecular Mass: 415.53234
• Monoisotopic Mass: 415.11366694
• SMILES: c1(c(c2c(s1)ncnc2NC(c1sccc1)CC)C)C(=O)N1CC(=O)NCC1
• Canonical SMILES: CCC(c1cccs1)Nc1ncnc2c1c(C)c(s2)C(=O)N1CCNC(=O)C1
• InChI: InChI=1S/C19H21N5O2S2/c1-3-12(13-5-4-8-27-13)23-17-15-11(2)16(28-18(15)22-10-21-17)19(26)24-7-6-20-14(25)9-24/h4-5,8,10,12H,3,6-7,9H2,1-2H3,(H,20,25)(H,21,22,23)
• InChIKey: VNWPQRNDAMZRLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-methyl-4-{[1-(thiophen-2-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carbonyl)piperazin-2-one
• IUPAC Traditional name: 4-(5-methyl-4-{[1-(thiophen-2-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carbonyl)piperazin-2-one
• Synonyms: 4-[(5-methyl-4-{[1-(2-thienyl)propyl]amino}thieno[2,3-d]pyrimidin-6-yl)carbonyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.360083
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6026442
• LogD (pH = 7.4): 2.6039379
• Log P: 2.603955
• Molar Refractivity: 111.4992 cm^3
• Polarizability: 41.487778 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.85
• LOG S: -2.87
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 4