5-chloro-1,3-dimethyl-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)-1H-pyrazole-4-sulfonamide

• ChemBase ID: 544682
• Molecular Formular: C23H25ClN6O2S
• Molecular Mass: 485.0016
• Monoisotopic Mass: 484.14482275
• SMILES: c1(S(=O)(=O)NCc2nc(c3c(n2)cccc3)NCCCc2ccccc2)c(n(nc1C)C)Cl
• Canonical SMILES: Cn1nc(c(c1Cl)S(=O)(=O)NCc1nc(NCCCc2ccccc2)c2c(n1)cccc2)C
• InChI: InChI=1S/C23H25ClN6O2S/c1-16-21(22(24)30(2)29-16)33(31,32)26-15-20-27-19-13-7-6-12-18(19)23(28-20)25-14-8-11-17-9-4-3-5-10-17/h3-7,9-10,12-13,26H,8,11,14-15H2,1-2H3,(H,25,27,28)
• InChIKey: DVDNPCGJRIQHHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1,3-dimethyl-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)-1H-pyrazole-4-sulfonamide
• IUPAC Traditional name: 5-chloro-1,3-dimethyl-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)pyrazole-4-sulfonamide
• Synonyms: 5-chloro-1,3-dimethyl-N-({4-[(3-phenylpropyl)amino]-2-quinazolinyl}methyl)-1H-pyrazole-4-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.004238
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.8739257
• LogD (pH = 7.4): 3.7984922
• Log P: 3.8859055
• Molar Refractivity: 142.7551 cm^3
• Polarizability: 51.21253 Å^3
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 4.5
• LOG S: -6.97
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 8