7-methanesulfonyl-N,4-dimethyl-N-[2-(pyrrolidin-1-yl)ethyl]quinazolin-2-amine

• ChemBase ID: 679712
• Molecular Formular: C17H24N4O2S
• Molecular Mass: 348.46306
• Monoisotopic Mass: 348.16199703
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N(CCN1CCCC1)C
• Canonical SMILES: CN(c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)CCN1CCCC1
• InChI: InChI=1S/C17H24N4O2S/c1-13-15-7-6-14(24(3,22)23)12-16(15)19-17(18-13)20(2)10-11-21-8-4-5-9-21/h6-7,12H,4-5,8-11H2,1-3H3
• InChIKey: XXKZQHZFPUAQJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methanesulfonyl-N,4-dimethyl-N-[2-(pyrrolidin-1-yl)ethyl]quinazolin-2-amine
• IUPAC Traditional name: 7-methanesulfonyl-N,4-dimethyl-N-[2-(pyrrolidin-1-yl)ethyl]quinazolin-2-amine
• Synonyms: N,4-dimethyl-7-(methylsulfonyl)-N-(2-pyrrolidin-1-ylethyl)quinazolin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.672228
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.36810172
• LogD (pH = 7.4): 1.262768
• Log P: 1.6080132
• Molar Refractivity: 97.3303 cm^3
• Polarizability: 38.62035 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.2
• LOG S: -1.76
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5