N4-[1-(4-methanesulfonylphenyl)ethyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine

• ChemBase ID: 355295
• Molecular Formular: C17H22N4O2S
• Molecular Mass: 346.44718
• Monoisotopic Mass: 346.14634696
• SMILES: c1(nc(nc2c1CCCC2)N)NC(c1ccc(S(=O)(=O)C)cc1)C
• Canonical SMILES: Nc1nc(NC(c2ccc(cc2)S(=O)(=O)C)C)c2c(n1)CCCC2
• InChI: InChI=1S/C17H22N4O2S/c1-11(12-7-9-13(10-8-12)24(2,22)23)19-16-14-5-3-4-6-15(14)20-17(18)21-16/h7-11H,3-6H2,1-2H3,(H3,18,19,20,21)
• InChIKey: VZJNQPIHZCBLBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[1-(4-methanesulfonylphenyl)ethyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• IUPAC Traditional name: N4-[1-(4-methanesulfonylphenyl)ethyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• Synonyms: N~4~-{1-[4-(methylsulfonyl)phenyl]ethyl}-5,6,7,8-tetrahydroquinazoline-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.688786
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.56342727
• LogD (pH = 7.4): 1.8746254
• Log P: 2.274358
• Molar Refractivity: 97.9694 cm^3
• Polarizability: 36.55767 Å^3
• Polar Surface Area: 97.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.5
• LOG S: -3.32
• Polar Surface Area: 97.97 Å^2
• Rotatable Bonds: 4