4-{2-[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)amino]ethyl}benzene-1-sulfonamide

• ChemBase ID: 638264
• Molecular Formular: C16H21N5O2S
• Molecular Mass: 347.43524
• Monoisotopic Mass: 347.14159594
• SMILES: S(=O)(=O)(c1ccc(cc1)CCNc1nc(nc2c1CCCC2)N)N
• Canonical SMILES: Nc1nc(NCCc2ccc(cc2)S(=O)(=O)N)c2c(n1)CCCC2
• InChI: InChI=1S/C16H21N5O2S/c17-16-20-14-4-2-1-3-13(14)15(21-16)19-10-9-11-5-7-12(8-6-11)24(18,22)23/h5-8H,1-4,9-10H2,(H2,18,22,23)(H3,17,19,20,21)
• InChIKey: CRJBGLQKAOBLDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)amino]ethyl}benzene-1-sulfonamide
• IUPAC Traditional name: 4-{2-[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)amino]ethyl}benzenesulfonamide
• Synonyms: 4-{2-[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)amino]ethyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.403357
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.17865863
• LogD (pH = 7.4): 1.4769322
• Log P: 1.9121665
• Molar Refractivity: 96.4599 cm^3
• Polarizability: 35.7973 Å^3
• Polar Surface Area: 123.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.54
• LOG S: -3.48
• Polar Surface Area: 123.99 Å^2
• Rotatable Bonds: 5