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

• ChemBase ID: 521642
• Molecular Formular: C17H20N4OS2
• Molecular Mass: 360.4969
• Monoisotopic Mass: 360.10785328
• SMILES: c1(c(c2c(s1)ncnc2NCc1sccc1)C)C(=O)NC(CC)C
• Canonical SMILES: CCC(NC(=O)c1sc2c(c1C)c(ncn2)NCc1cccs1)C
• InChI: InChI=1S/C17H20N4OS2/c1-4-10(2)21-16(22)14-11(3)13-15(19-9-20-17(13)24-14)18-8-12-6-5-7-23-12/h5-7,9-10H,4,8H2,1-3H3,(H,21,22)(H,18,19,20)
• InChIKey: RPGDLFLAHXRKJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.737702
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.0124826
• LogD (pH = 7.4): 4.0138774
• Log P: 4.013895
• Molar Refractivity: 100.5166 cm^3
• Polarizability: 37.27648 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.73
• LOG S: -5.54
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 5