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

• ChemBase ID: 747717
• Molecular Formular: C17H20N4OS2
• Molecular Mass: 360.4969
• Monoisotopic Mass: 360.10785328
• SMILES: c1(c(c2c(s1)ncnc2NCc1sccc1)C)C(=O)NC(C)(C)C
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NCc1cccs1)NC(C)(C)C
• InChI: InChI=1S/C17H20N4OS2/c1-10-12-14(18-8-11-6-5-7-23-11)19-9-20-16(12)24-13(10)15(22)21-17(2,3)4/h5-7,9H,8H2,1-4H3,(H,21,22)(H,18,19,20)
• InChIKey: HMUNIHJSMCZDSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.856638
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.7705388
• LogD (pH = 7.4): 3.7719314
• Log P: 3.7719493
• Molar Refractivity: 100.6308 cm^3
• Polarizability: 37.276485 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.6
• LOG S: -5.64
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 5