N-[3-(4-methylbenzenesulfonamido)propyl]-2-(propan-2-yl)pyrimidine-5-carboxamide

• ChemBase ID: 639395
• Molecular Formular: C18H24N4O3S
• Molecular Mass: 376.47316
• Monoisotopic Mass: 376.15691165
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCCNC(=O)c1cnc(nc1)C(C)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)NCCCNC(=O)c1cnc(nc1)C(C)C
• InChI: InChI=1S/C18H24N4O3S/c1-13(2)17-20-11-15(12-21-17)18(23)19-9-4-10-22-26(24,25)16-7-5-14(3)6-8-16/h5-8,11-13,22H,4,9-10H2,1-3H3,(H,19,23)
• InChIKey: VKIXDPIBWNIDHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-methylbenzenesulfonamido)propyl]-2-(propan-2-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-isopropyl-N-[3-(4-methylbenzenesulfonamido)propyl]pyrimidine-5-carboxamide
• Synonyms: 2-isopropyl-N-(3-{[(4-methylphenyl)sulfonyl]amino}propyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.403188
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0271552
• LogD (pH = 7.4): 2.0267746
• Log P: 2.0271685
• Molar Refractivity: 101.5734 cm^3
• Polarizability: 39.009403 Å^3
• Polar Surface Area: 101.05 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: 1.75
• LOG S: -3.44
• Polar Surface Area: 101.05 Å^2
• Rotatable Bonds: 7