5-methyl-N-(pyridin-2-ylmethyl)-4-{[1-(thiophen-2-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 386005
• Molecular Formular: C21H21N5OS2
• Molecular Mass: 423.55434
• Monoisotopic Mass: 423.11875232
• SMILES: c12c(c(sc1ncnc2NC(c1sccc1)CC)C(=O)NCc1ncccc1)C
• Canonical SMILES: CCC(c1cccs1)Nc1ncnc2c1c(C)c(s2)C(=O)NCc1ccccn1
• InChI: InChI=1S/C21H21N5OS2/c1-3-15(16-8-6-10-28-16)26-19-17-13(2)18(29-21(17)25-12-24-19)20(27)23-11-14-7-4-5-9-22-14/h4-10,12,15H,3,11H2,1-2H3,(H,23,27)(H,24,25,26)
• InChIKey: OXHFBLLEFHJJMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N-(pyridin-2-ylmethyl)-4-{[1-(thiophen-2-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: 5-methyl-N-(pyridin-2-ylmethyl)-4-{[1-(thiophen-2-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: 5-methyl-N-(2-pyridinylmethyl)-4-{[1-(2-thienyl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4616995
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.226058
• LogD (pH = 7.4): 4.2451115
• Log P: 4.2453594
• Molar Refractivity: 117.7015 cm^3
• Polarizability: 44.11997 Å^3
• Polar Surface Area: 79.8 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: 3.68
• LOG S: -5.91
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 6