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

• ChemBase ID: 707344
• Molecular Formular: C21H23N5O2S
• Molecular Mass: 409.50462
• Monoisotopic Mass: 409.157246
• SMILES: c1(c(c2c(s1)ncnc2NCCCc1ccccc1)C)C(=O)N1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)c1sc2c(c1C)c(NCCCc1ccccc1)ncn2
• InChI: InChI=1S/C21H23N5O2S/c1-14-17-19(23-9-5-8-15-6-3-2-4-7-15)24-13-25-20(17)29-18(14)21(28)26-11-10-22-16(27)12-26/h2-4,6-7,13H,5,8-12H2,1H3,(H,22,27)(H,23,24,25)
• InChIKey: YGQTVRWLCIKYND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: 2.485206
• Molar Refractivity: 115.0225 cm^3
• Polarizability: 42.711063 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.361624
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4836636
• LogD (pH = 7.4): 2.485186

供应商提供(Chembridge)

• Log P: 3.39
• LOG S: -3.74
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2