4-({[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]amino}methyl)benzene-1-sulfonamide

• ChemBase ID: 848672
• Molecular Formular: C17H23N5O3S
• Molecular Mass: 377.46122
• Monoisotopic Mass: 377.15216062
• SMILES: S(=O)(=O)(c1ccc(CNC2CCN(c3cc(ncn3)OC)CC2)cc1)N
• Canonical SMILES: COc1ncnc(c1)N1CCC(CC1)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C17H23N5O3S/c1-25-17-10-16(20-12-21-17)22-8-6-14(7-9-22)19-11-13-2-4-15(5-3-13)26(18,23)24/h2-5,10,12,14,19H,6-9,11H2,1H3,(H2,18,23,24)
• InChIKey: RENUPIIHZRHCNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]amino}methyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-({[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]amino}methyl)benzenesulfonamide
• Synonyms: 4-({[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]amino}methyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.280665
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.0598571
• LogD (pH = 7.4): -0.8032438
• Log P: 0.89479196
• Molar Refractivity: 101.168 cm^3
• Polarizability: 38.93696 Å^3
• Polar Surface Area: 110.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.72
• LOG S: -1.56
• Polar Surface Area: 110.44 Å^2
• Rotatable Bonds: 6