1-(6-fluoro-4-methylquinazolin-2-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 490364
• Molecular Formular: C23H26FN5OS
• Molecular Mass: 439.5488432
• Monoisotopic Mass: 439.1842097
• SMILES: c1(N2C(C(=O)N(Cc3nc4c(s3)CCCC4)C)CCC2)nc(c2c(n1)ccc(c2)F)C
• Canonical SMILES: Fc1ccc2c(c1)c(C)nc(n2)N1CCCC1C(=O)N(Cc1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C23H26FN5OS/c1-14-16-12-15(24)9-10-17(16)27-23(25-14)29-11-5-7-19(29)22(30)28(2)13-21-26-18-6-3-4-8-20(18)31-21/h9-10,12,19H,3-8,11,13H2,1-2H3
• InChIKey: WSGSYZPYOMXRSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-fluoro-4-methylquinazolin-2-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-(6-fluoro-4-methylquinazolin-2-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: 1-(6-fluoro-4-methyl-2-quinazolinyl)-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.986973
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.132508
• LogD (pH = 7.4): 4.1370945
• Log P: 4.137153
• Molar Refractivity: 119.114 cm^3
• Polarizability: 45.83102 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.15
• LOG S: -6.6
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4