N-{[6-chloro-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}methanesulfonamide

• ChemBase ID: 692547
• Molecular Formular: C14H17ClN4O2S
• Molecular Mass: 340.82838
• Monoisotopic Mass: 340.07607448
• SMILES: c1(c2c(nc(n1)CNS(=O)(=O)C)ccc(c2)Cl)N1CCCC1
• Canonical SMILES: Clc1ccc2c(c1)c(nc(n2)CNS(=O)(=O)C)N1CCCC1
• InChI: InChI=1S/C14H17ClN4O2S/c1-22(20,21)16-9-13-17-12-5-4-10(15)8-11(12)14(18-13)19-6-2-3-7-19/h4-5,8,16H,2-3,6-7,9H2,1H3
• InChIKey: HJYJMZLSAQFOEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[6-chloro-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}methanesulfonamide
• IUPAC Traditional name: N-{[6-chloro-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}methanesulfonamide
• Synonyms: N-{[6-chloro-4-(1-pyrrolidinyl)-2-quinazolinyl]methyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.736151
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3063378
• LogD (pH = 7.4): 2.3055153
• Log P: 2.3073554
• Molar Refractivity: 86.9173 cm^3
• Polarizability: 34.702374 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.02
• LOG S: -4.37
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 3