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

• ChemBase ID: 640768
• Molecular Formular: C19H25N5OS2
• Molecular Mass: 403.5647
• Monoisotopic Mass: 403.15005245
• SMILES: c12c(c(sc1ncnc2NC(c1sccc1)CC)C(=O)NCCN(C)C)C
• Canonical SMILES: CCC(c1cccs1)Nc1ncnc2c1c(C)c(s2)C(=O)NCCN(C)C
• InChI: InChI=1S/C19H25N5OS2/c1-5-13(14-7-6-10-26-14)23-17-15-12(2)16(27-19(15)22-11-21-17)18(25)20-8-9-24(3)4/h6-7,10-11,13H,5,8-9H2,1-4H3,(H,20,25)(H,21,22,23)
• InChIKey: ZBGWESZCPXMKSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.601347
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.78663194
• LogD (pH = 7.4): 2.5365303
• Log P: 3.6757317
• Molar Refractivity: 113.7871 cm^3
• Polarizability: 42.478558 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.62
• LOG S: -4.1
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 6