N,1-bis(propan-2-yl)-2-[2-(propan-2-yl)pyrimidin-5-yl]-1H-1,3-benzodiazole-5-sulfonamide

• ChemBase ID: 766828
• Molecular Formular: C20H27N5O2S
• Molecular Mass: 401.52568
• Monoisotopic Mass: 401.18854613
• SMILES: c1(nc2c(n1C(C)C)ccc(S(=O)(=O)NC(C)C)c2)c1cnc(nc1)C(C)C
• Canonical SMILES: CC(NS(=O)(=O)c1ccc2c(c1)nc(n2C(C)C)c1cnc(nc1)C(C)C)C
• InChI: InChI=1S/C20H27N5O2S/c1-12(2)19-21-10-15(11-22-19)20-23-17-9-16(28(26,27)24-13(3)4)7-8-18(17)25(20)14(5)6/h7-14,24H,1-6H3
• InChIKey: SYPIRMFRQMLJJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,1-bis(propan-2-yl)-2-[2-(propan-2-yl)pyrimidin-5-yl]-1H-1,3-benzodiazole-5-sulfonamide
• IUPAC Traditional name: N,1-diisopropyl-2-(2-isopropylpyrimidin-5-yl)-1,3-benzodiazole-5-sulfonamide
• Synonyms: N,1-diisopropyl-2-(2-isopropylpyrimidin-5-yl)-1H-benzimidazole-5-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.856034
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.7783716
• LogD (pH = 7.4): 3.7788801
• Log P: 3.7802901
• Molar Refractivity: 120.8463 cm^3
• Polarizability: 44.8228 Å^3
• Polar Surface Area: 89.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.55
• LOG S: -5.21
• Polar Surface Area: 89.77 Å^2
• Rotatable Bonds: 5