4-[4-(benzenesulfonyl)piperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-amine

• ChemBase ID: 694393
• Molecular Formular: C18H23N5O2S
• Molecular Mass: 373.47252
• Monoisotopic Mass: 373.157246
• SMILES: S(=O)(=O)(N1CCN(c2nc(nc3c2CCCC3)N)CC1)c1ccccc1
• Canonical SMILES: Nc1nc2CCCCc2c(n1)N1CCN(CC1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C18H23N5O2S/c19-18-20-16-9-5-4-8-15(16)17(21-18)22-10-12-23(13-11-22)26(24,25)14-6-2-1-3-7-14/h1-3,6-7H,4-5,8-13H2,(H2,19,20,21)
• InChIKey: NVWSPEGSWIFAJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(benzenesulfonyl)piperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-amine
• IUPAC Traditional name: 4-[4-(benzenesulfonyl)piperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-amine
• Synonyms: 4-[4-(phenylsulfonyl)piperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.690866
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.9345357
• LogD (pH = 7.4): 2.257109
• Log P: 2.611846
• Molar Refractivity: 103.2405 cm^3
• Polarizability: 38.823868 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.77
• LOG S: -4.16
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 2