4-{5-methyl-4-[(3-phenylpropyl)amino]thieno[2,3-d]pyrimidine-6-carbonyl}piperazine-1-carbaldehyde

• ChemBase ID: 508762
• Molecular Formular: C22H25N5O2S
• Molecular Mass: 423.5312
• Monoisotopic Mass: 423.17289607
• SMILES: c1(c(c2c(s1)ncnc2NCCCc1ccccc1)C)C(=O)N1CCN(C=O)CC1
• Canonical SMILES: O=CN1CCN(CC1)C(=O)c1sc2c(c1C)c(NCCCc1ccccc1)ncn2
• InChI: InChI=1S/C22H25N5O2S/c1-16-18-20(23-9-5-8-17-6-3-2-4-7-17)24-14-25-21(18)30-19(16)22(29)27-12-10-26(15-28)11-13-27/h2-4,6-7,14-15H,5,8-13H2,1H3,(H,23,24,25)
• InChIKey: NJJZAKBKILUGND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-methyl-4-[(3-phenylpropyl)amino]thieno[2,3-d]pyrimidine-6-carbonyl}piperazine-1-carbaldehyde
• IUPAC Traditional name: 4-{5-methyl-4-[(3-phenylpropyl)amino]thieno[2,3-d]pyrimidine-6-carbonyl}piperazine-1-carbaldehyde
• Synonyms: 4-({5-methyl-4-[(3-phenylpropyl)amino]thieno[2,3-d]pyrimidin-6-yl}carbonyl)-1-piperazinecarbaldehyde

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.275885
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7857814
• LogD (pH = 7.4): 2.78731
• Log P: 2.7873294
• Molar Refractivity: 120.0188 cm^3
• Polarizability: 44.548187 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.96
• LOG S: -4.37
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 6