5-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-N-methyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide

• ChemBase ID: 439722
• Molecular Formular: C15H18FN5OS
• Molecular Mass: 335.3997232
• Monoisotopic Mass: 335.12160944
• SMILES: n1c(N2Cc3c(sc(c3)C(=O)NC)CC2)ncc(c1N(C)C)F
• Canonical SMILES: CNC(=O)c1sc2c(c1)CN(CC2)c1ncc(c(n1)N(C)C)F
• InChI: InChI=1S/C15H18FN5OS/c1-17-14(22)12-6-9-8-21(5-4-11(9)23-12)15-18-7-10(16)13(19-15)20(2)3/h6-7H,4-5,8H2,1-3H3,(H,17,22)
• InChIKey: RIXUBXUOWLQXGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-N-methyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC Traditional name: 5-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-N-methyl-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• Synonyms: 5-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-N-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.220783
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4416466
• LogD (pH = 7.4): 2.5639417
• Log P: 2.5657675
• Molar Refractivity: 90.7371 cm^3
• Polarizability: 31.939589 Å^3
• Polar Surface Area: 61.36 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: 3.14
• LOG S: -3.55
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 3