1-(6-fluoro-4-methylquinazolin-2-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 431192
• Molecular Formular: C19H19FN4OS
• Molecular Mass: 370.4437632
• Monoisotopic Mass: 370.12636047
• SMILES: c1(N2C(C(=O)NCc3sccc3)CCC2)nc(c2c(n1)ccc(c2)F)C
• Canonical SMILES: O=C(C1CCCN1c1nc(C)c2c(n1)ccc(c2)F)NCc1cccs1
• InChI: InChI=1S/C19H19FN4OS/c1-12-15-10-13(20)6-7-16(15)23-19(22-12)24-8-2-5-17(24)18(25)21-11-14-4-3-9-26-14/h3-4,6-7,9-10,17H,2,5,8,11H2,1H3,(H,21,25)
• InChIKey: IAOOEVPIIBPWGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-fluoro-4-methylquinazolin-2-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-(6-fluoro-4-methylquinazolin-2-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: 1-(6-fluoro-4-methyl-2-quinazolinyl)-N-(2-thienylmethyl)prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.257981
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6315496
• LogD (pH = 7.4): 3.6357353
• Log P: 3.6357896
• Molar Refractivity: 99.5753 cm^3
• Polarizability: 38.3859 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.63
• LOG S: -5.92
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4