4-(2-{[5-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}ethyl)benzene-1-sulfonamide

• ChemBase ID: 783806
• Molecular Formular: C16H19N5O3S
• Molecular Mass: 361.41876
• Monoisotopic Mass: 361.12086049
• SMILES: n12c(nc(cc1NCCc1ccc(S(=O)(=O)N)cc1)COC)ccn2
• Canonical SMILES: COCc1cc(NCCc2ccc(cc2)S(=O)(=O)N)n2c(n1)ccn2
• InChI: InChI=1S/C16H19N5O3S/c1-24-11-13-10-16(21-15(20-13)7-9-19-21)18-8-6-12-2-4-14(5-3-12)25(17,22)23/h2-5,7,9-10,18H,6,8,11H2,1H3,(H2,17,22,23)
• InChIKey: HFWHUJDJWKURPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{[5-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}ethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-(2-{[5-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}ethyl)benzenesulfonamide
• Synonyms: 4-(2-{[5-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}ethyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.402606
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.79141545
• LogD (pH = 7.4): 0.7910728
• Log P: 0.79145545
• Molar Refractivity: 105.7911 cm^3
• Polarizability: 36.414505 Å^3
• Polar Surface Area: 111.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.61
• LOG S: -2.36
• Polar Surface Area: 111.61 Å^2
• Rotatable Bonds: 7