4-methyl-N-(3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}propyl)benzene-1-sulfonamide

• ChemBase ID: 441431
• Molecular Formular: C19H21N5O2S
• Molecular Mass: 383.46734
• Monoisotopic Mass: 383.14159594
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCCNc1nc(c2cnccc2)ccn1
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)NCCCNc1nccc(n1)c1cccnc1
• InChI: InChI=1S/C19H21N5O2S/c1-15-5-7-17(8-6-15)27(25,26)23-12-3-11-21-19-22-13-9-18(24-19)16-4-2-10-20-14-16/h2,4-10,13-14,23H,3,11-12H2,1H3,(H,21,22,24)
• InChIKey: AFKHEWVDTKIIJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-(3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}propyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-methyl-N-(3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}propyl)benzenesulfonamide
• Synonyms: 4-methyl-N-(3-{[4-(3-pyridinyl)-2-pyrimidinyl]amino}propyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.403907
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.1946614
• LogD (pH = 7.4): 2.2207832
• Log P: 2.2215116
• Molar Refractivity: 106.5196 cm^3
• Polarizability: 41.88527 Å^3
• Polar Surface Area: 96.87 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: 2.42
• LOG S: -4.16
• Polar Surface Area: 96.87 Å^2
• Rotatable Bonds: 7