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

• ChemBase ID: 501630
• Molecular Formular: C22H26N4O2S
• Molecular Mass: 410.53244
• Monoisotopic Mass: 410.17764709
• SMILES: c1(c(c2c(s1)ncnc2NCCCc1ccccc1)C)C(=O)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C(=O)c1sc2c(c1C)c(NCCCc1ccccc1)ncn2
• InChI: InChI=1S/C22H26N4O2S/c1-15-18-20(23-11-5-8-16-6-3-2-4-7-16)24-14-25-21(18)29-19(15)22(28)26-12-9-17(27)10-13-26/h2-4,6-7,14,17,27H,5,8-13H2,1H3,(H,23,24,25)
• InChIKey: PVHLBIKGYCYBKP-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-ol
• IUPAC Traditional name: 1-{5-methyl-4-[(3-phenylpropyl)amino]thieno[2,3-d]pyrimidine-6-carbonyl}piperidin-4-ol
• Synonyms: 1-({5-methyl-4-[(3-phenylpropyl)amino]thieno[2,3-d]pyrimidin-6-yl}carbonyl)-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.17752
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.0785244
• LogD (pH = 7.4): 3.0800543
• Log P: 3.0800738
• Molar Refractivity: 117.9123 cm^3
• Polarizability: 43.948936 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.54
• LOG S: -5.69
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 6