N-butyl-4-(cyclopropylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 397280
• Molecular Formular: C15H20N4OS
• Molecular Mass: 304.4105
• Monoisotopic Mass: 304.13578228
• SMILES: c12c(c(sc1ncnc2NC1CC1)C(=O)NCCCC)C
• Canonical SMILES: CCCCNC(=O)c1sc2c(c1C)c(ncn2)NC1CC1
• InChI: InChI=1S/C15H20N4OS/c1-3-4-7-16-14(20)12-9(2)11-13(19-10-5-6-10)17-8-18-15(11)21-12/h8,10H,3-7H2,1-2H3,(H,16,20)(H,17,18,19)
• InChIKey: RDCFXUKAJQQIMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-4-(cyclopropylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-butyl-4-(cyclopropylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: N-butyl-4-(cyclopropylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6298895
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.868621
• LogD (pH = 7.4): 2.87008
• Log P: 2.8700986
• Molar Refractivity: 86.4075 cm^3
• Polarizability: 31.97885 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: 3.21
• LOG S: -4.78
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 4