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

• ChemBase ID: 656782
• Molecular Formular: C23H28N4O2S
• Molecular Mass: 424.55902
• Monoisotopic Mass: 424.19329716
• SMILES: c1(c(c2c(s1)ncnc2NCCCc1ccccc1)C)C(=O)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)C(=O)c1sc2c(c1C)c(NCCCc1ccccc1)ncn2
• InChI: InChI=1S/C23H28N4O2S/c1-16-19-21(24-11-5-8-17-6-3-2-4-7-17)25-15-26-22(19)30-20(16)23(29)27-12-9-18(14-28)10-13-27/h2-4,6-7,15,18,28H,5,8-14H2,1H3,(H,24,25,26)
• InChIKey: XNZGKXSUFWOHHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.46708
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.539125
• LogD (pH = 7.4): 3.540655
• Log P: 3.5406744
• Molar Refractivity: 122.7303 cm^3
• Polarizability: 45.788322 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.16
• LOG S: -5.96
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 7