7-methanesulfonyl-4-methyl-2-(3-methylpiperidin-1-yl)quinazoline

• ChemBase ID: 683951
• Molecular Formular: C16H21N3O2S
• Molecular Mass: 319.42184
• Monoisotopic Mass: 319.13544793
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)c1nc2cc(ccc2c(n1)C)S(=O)(=O)C
• InChI: InChI=1S/C16H21N3O2S/c1-11-5-4-8-19(10-11)16-17-12(2)14-7-6-13(22(3,20)21)9-15(14)18-16/h6-7,9,11H,4-5,8,10H2,1-3H3
• InChIKey: BYWKNGXYSKSLFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methanesulfonyl-4-methyl-2-(3-methylpiperidin-1-yl)quinazoline
• IUPAC Traditional name: 7-methanesulfonyl-4-methyl-2-(3-methylpiperidin-1-yl)quinazoline
• Synonyms: 4-methyl-2-(3-methylpiperidin-1-yl)-7-(methylsulfonyl)quinazoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.672234
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.398769
• LogD (pH = 7.4): 2.3989084
• Log P: 2.39891
• Molar Refractivity: 88.3838 cm^3
• Polarizability: 35.251442 Å^3
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.84
• LOG S: -3.1
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 2