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

• ChemBase ID: 400622
• Molecular Formular: C17H23N5O2S
• Molecular Mass: 361.46182
• Monoisotopic Mass: 361.157246
• SMILES: n1c(nc2c(c1NCc1ccc(S(=O)(=O)N)cc1)CCCC2)N(C)C
• Canonical SMILES: CN(c1nc(NCc2ccc(cc2)S(=O)(=O)N)c2c(n1)CCCC2)C
• InChI: InChI=1S/C17H23N5O2S/c1-22(2)17-20-15-6-4-3-5-14(15)16(21-17)19-11-12-7-9-13(10-8-12)25(18,23)24/h7-10H,3-6,11H2,1-2H3,(H2,18,23,24)(H,19,20,21)
• InChIKey: PHBVXSIEOPESIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.59
• LOG S: -4.05
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 5

JChem

• H Donor: 2
• LogD (pH = 5.5): 0.9920553
• LogD (pH = 7.4): 2.3108354
• Log P: 2.560475
• Molar Refractivity: 101.4331 cm^3
• Polarizability: 37.703724 Å^3
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 10.217798
• H Acceptors: 6