4-(azepan-1-yl)-5-methyl-N-(propan-2-yl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 361206
• Molecular Formular: C17H24N4OS
• Molecular Mass: 332.46366
• Monoisotopic Mass: 332.16708241
• SMILES: c12c(c(sc1ncnc2N1CCCCCC1)C(=O)NC(C)C)C
• Canonical SMILES: CC(NC(=O)c1sc2c(c1C)c(ncn2)N1CCCCCC1)C
• InChI: InChI=1S/C17H24N4OS/c1-11(2)20-16(22)14-12(3)13-15(18-10-19-17(13)23-14)21-8-6-4-5-7-9-21/h10-11H,4-9H2,1-3H3,(H,20,22)
• InChIKey: SHNZZISRURWJOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(azepan-1-yl)-5-methyl-N-(propan-2-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: 4-(azepan-1-yl)-N-isopropyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: 4-(1-azepanyl)-N-isopropyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.739398
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.78303
• LogD (pH = 7.4): 3.7842035
• Log P: 3.7842185
• Molar Refractivity: 95.4679 cm^3
• Polarizability: 35.653732 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.94
• LOG S: -5.29
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 2