N-[(5-chlorothiophen-2-yl)methyl]-1-(4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 355945
• Molecular Formular: C19H19ClN4OS
• Molecular Mass: 386.89836
• Monoisotopic Mass: 386.09680993
• SMILES: c1(N2C(C(=O)NCc3sc(cc3)Cl)CCC2)nc(c2c(n1)cccc2)C
• Canonical SMILES: O=C(C1CCCN1c1nc(C)c2c(n1)cccc2)NCc1ccc(s1)Cl
• InChI: InChI=1S/C19H19ClN4OS/c1-12-14-5-2-3-6-15(14)23-19(22-12)24-10-4-7-16(24)18(25)21-11-13-8-9-17(20)26-13/h2-3,5-6,8-9,16H,4,7,10-11H2,1H3,(H,21,25)
• InChIKey: TZWXBZLZVRNVCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-chlorothiophen-2-yl)methyl]-1-(4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: N-[(5-chlorothiophen-2-yl)methyl]-1-(4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide
• Synonyms: N-[(5-chloro-2-thienyl)methyl]-1-(4-methyl-2-quinazolinyl)prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.168677
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.231575
• LogD (pH = 7.4): 4.2627153
• Log P: 4.2631283
• Molar Refractivity: 103.3236 cm^3
• Polarizability: 40.64565 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: 4.22
• LOG S: -5.63
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4