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

• ChemBase ID: 607681
• Molecular Formular: C18H22N4OS2
• Molecular Mass: 374.52348
• Monoisotopic Mass: 374.12350334
• SMILES: c1(c(c2c(s1)ncnc2NCc1sccc1)C)C(=O)NCCC(C)C
• Canonical SMILES: CC(CCNC(=O)c1sc2c(c1C)c(ncn2)NCc1cccs1)C
• InChI: InChI=1S/C18H22N4OS2/c1-11(2)6-7-19-17(23)15-12(3)14-16(21-10-22-18(14)25-15)20-9-13-5-4-8-24-13/h4-5,8,10-11H,6-7,9H2,1-3H3,(H,19,23)(H,20,21,22)
• InChIKey: GMRFENSAFWTEIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6273985
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.327493
• LogD (pH = 7.4): 4.32889
• Log P: 4.328908
• Molar Refractivity: 105.2474 cm^3
• Polarizability: 39.112682 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.35
• LOG S: -6.15
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 6