4-{[4-(1-cyclopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-yl]amino}-N-methylbenzene-1-sulfonamide

• ChemBase ID: 5426
• Molecular Formular: C18H20N6O2S
• Molecular Mass: 384.4554
• Monoisotopic Mass: 384.13684491
• SMILES: c1c(ccc(S(=O)(=O)NC)c1)Nc1nc(ccn1)c1n(C2CC2)c(C)nc1
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)Nc1nccc(n1)c1cnc(n1C1CC1)C
• InChI: InChI=1S/C18H20N6O2S/c1-12-21-11-17(24(12)14-5-6-14)16-9-10-20-18(23-16)22-13-3-7-15(8-4-13)27(25,26)19-2/h3-4,7-11,14,19H,5-6H2,1-2H3,(H,20,22,23)
• InChIKey: MZWCVBFANHIPTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(1-cyclopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-yl]amino}-N-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-{[4-(3-cyclopropyl-2-methylimidazol-4-yl)pyrimidin-2-yl]amino}-N-methylbenzenesulfonamide
• Synonyms: 4-{[4-(1-CYCLOPROPYL-2-METHYL-1H-IMIDAZOL-5-YL)PYRIMIDIN-2-YL]AMINO}-N-METHYLBENZENESULFONAMIDE

Database IDs

• PubChem SID: 160968854; 99444262
• PubChem CID: 24901723

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.6272
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.9926015
• LogD (pH = 7.4): 1.6177619
• Log P: 1.6450663
• Molar Refractivity: 102.3542 cm^3
• Polarizability: 40.626484 Å^3
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.91
• LOG S: -3.19
• Solubility (Water): 2.51e-01 g/l

DETAILS

DrugBank - DB07791

Drug information: experimental