5-methyl-4-[(3-phenylpropyl)amino]-N-[2-(propan-2-yloxy)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 562902
• Molecular Formular: C22H28N4O2S
• Molecular Mass: 412.54832
• Monoisotopic Mass: 412.19329716
• SMILES: c1(c(c2c(s1)ncnc2NCCCc1ccccc1)C)C(=O)NCCOC(C)C
• Canonical SMILES: CC(OCCNC(=O)c1sc2c(c1C)c(NCCCc1ccccc1)ncn2)C
• InChI: InChI=1S/C22H28N4O2S/c1-15(2)28-13-12-24-21(27)19-16(3)18-20(25-14-26-22(18)29-19)23-11-7-10-17-8-5-4-6-9-17/h4-6,8-9,14-15H,7,10-13H2,1-3H3,(H,24,27)(H,23,25,26)
• InChIKey: DWBAARQELANJIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-[(3-phenylpropyl)amino]-N-[2-(propan-2-yloxy)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-(2-isopropoxyethyl)-5-methyl-4-[(3-phenylpropyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: N-(2-isopropoxyethyl)-5-methyl-4-[(3-phenylpropyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.598701
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.2631745
• LogD (pH = 7.4): 4.2647257
• Log P: 4.2647457
• Molar Refractivity: 119.5022 cm^3
• Polarizability: 44.7463 Å^3
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.65
• LOG S: -6.57
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 9