N-[3-(dimethylamino)propyl]-N,3,5-trimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 852521
• Molecular Formular: C15H22N4O2S
• Molecular Mass: 322.42578
• Monoisotopic Mass: 322.14634696
• SMILES: c12c(sc(c1C)C(=O)N(CCCN(C)C)C)ncn(c2=O)C
• Canonical SMILES: CN(CCCN(C(=O)c1sc2c(c1C)c(=O)n(cn2)C)C)C
• InChI: InChI=1S/C15H22N4O2S/c1-10-11-13(16-9-19(5)14(11)20)22-12(10)15(21)18(4)8-6-7-17(2)3/h9H,6-8H2,1-5H3
• InChIKey: BBBUKMPPOOAIQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethylamino)propyl]-N,3,5-trimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-[3-(dimethylamino)propyl]-N,3,5-trimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: N-[3-(dimethylamino)propyl]-N,3,5-trimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.4064498
• LogD (pH = 7.4): -0.97496855
• Log P: 0.9173133
• Molar Refractivity: 90.6434 cm^3
• Polarizability: 32.738102 Å^3
• Polar Surface Area: 56.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.4
• LOG S: -1.9
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5