N,5-dimethyl-N-(2-methylpropyl)-4-[(thiophen-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 833077
• Molecular Formular: C18H22N4OS2
• Molecular Mass: 374.52348
• Monoisotopic Mass: 374.12350334
• SMILES: c1(c(c2c(s1)ncnc2NCc1sccc1)C)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1sc2c(c1C)c(ncn2)NCc1cccs1)C)C
• InChI: InChI=1S/C18H22N4OS2/c1-11(2)9-22(4)18(23)15-12(3)14-16(20-10-21-17(14)25-15)19-8-13-6-5-7-24-13/h5-7,10-11H,8-9H2,1-4H3,(H,19,20,21)
• InChIKey: UHUQKTICBXTBCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,5-dimethyl-N-(2-methylpropyl)-4-[(thiophen-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: N,5-dimethyl-N-(2-methylpropyl)-4-[(thiophen-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: N-isobutyl-N,5-dimethyl-4-[(2-thienylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.945232
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.184572
• LogD (pH = 7.4): 4.185951
• Log P: 4.185969
• Molar Refractivity: 105.4661 cm^3
• Polarizability: 39.112713 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.51
• LOG S: -5.19
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5