3-(2-propylpyrrolidine-1-carbonyl)-N-(pyrimidin-4-ylmethyl)benzene-1-sulfonamide

• ChemBase ID: 629804
• Molecular Formular: C19H24N4O3S
• Molecular Mass: 388.48386
• Monoisotopic Mass: 388.15691165
• SMILES: S(=O)(=O)(NCc1ncncc1)c1cc(C(=O)N2C(CCC2)CCC)ccc1
• Canonical SMILES: CCCC1CCCN1C(=O)c1cccc(c1)S(=O)(=O)NCc1ccncn1
• InChI: InChI=1S/C19H24N4O3S/c1-2-5-17-7-4-11-23(17)19(24)15-6-3-8-18(12-15)27(25,26)22-13-16-9-10-20-14-21-16/h3,6,8-10,12,14,17,22H,2,4-5,7,11,13H2,1H3
• InChIKey: DZLULFQPRAILPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-propylpyrrolidine-1-carbonyl)-N-(pyrimidin-4-ylmethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-(2-propylpyrrolidine-1-carbonyl)-N-(pyrimidin-4-ylmethyl)benzenesulfonamide
• Synonyms: 3-[(2-propylpyrrolidin-1-yl)carbonyl]-N-(pyrimidin-4-ylmethyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.861859
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7728037
• LogD (pH = 7.4): 1.7715172
• Log P: 1.7728432
• Molar Refractivity: 103.8239 cm^3
• Polarizability: 40.265938 Å^3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.81
• LOG S: -2.72
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 6