2-(phenylamino)-N-[3-(phenylsulfanyl)propyl]pyrimidine-5-carboxamide

• ChemBase ID: 859945
• Molecular Formular: C20H20N4OS
• Molecular Mass: 364.464
• Monoisotopic Mass: 364.13578228
• SMILES: c1(ncc(C(=O)NCCCSc2ccccc2)cn1)Nc1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)NCCCSc1ccccc1
• InChI: InChI=1S/C20H20N4OS/c25-19(21-12-7-13-26-18-10-5-2-6-11-18)16-14-22-20(23-15-16)24-17-8-3-1-4-9-17/h1-6,8-11,14-15H,7,12-13H2,(H,21,25)(H,22,23,24)
• InChIKey: NIIXGIULQMJPRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(phenylamino)-N-[3-(phenylsulfanyl)propyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-(phenylamino)-N-[3-(phenylsulfanyl)propyl]pyrimidine-5-carboxamide
• Synonyms: 2-anilino-N-[3-(phenylthio)propyl]-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.7577505
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.6288779
• LogD (pH = 7.4): 3.6288815
• Log P: 3.6288834
• Molar Refractivity: 106.8921 cm^3
• Polarizability: 40.270184 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.38
• LOG S: -4.74
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 8