1-(6-fluoro-4-methylquinazolin-2-yl)-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)pyrrolidine-2-carboxamide

• ChemBase ID: 482604
• Molecular Formular: C20H20FN7OS
• Molecular Mass: 425.4825032
• Monoisotopic Mass: 425.14340752
• SMILES: c12n(nc(s1)C)cc(n2)CNC(=O)C1N(c2nc(c3c(n2)ccc(c3)F)C)CCC1
• Canonical SMILES: O=C(C1CCCN1c1nc(C)c2c(n1)ccc(c2)F)NCc1cn2c(n1)sc(n2)C
• InChI: InChI=1S/C20H20FN7OS/c1-11-15-8-13(21)5-6-16(15)25-19(23-11)27-7-3-4-17(27)18(29)22-9-14-10-28-20(24-14)30-12(2)26-28/h5-6,8,10,17H,3-4,7,9H2,1-2H3,(H,22,29)
• InChIKey: UOIQZVDBHYQXAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-fluoro-4-methylquinazolin-2-yl)-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-(6-fluoro-4-methylquinazolin-2-yl)-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)pyrrolidine-2-carboxamide
• Synonyms: 1-(6-fluoro-4-methyl-2-quinazolinyl)-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.437395
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.7309616
• LogD (pH = 7.4): 2.7368176
• Log P: 2.736896
• Molar Refractivity: 132.155 cm^3
• Polarizability: 42.313843 Å^3
• Polar Surface Area: 88.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.07
• LOG S: -6.43
• Polar Surface Area: 88.31 Å^2
• Rotatable Bonds: 4