2-(ethylamino)-N-[2-(phenylsulfanyl)ethyl]-N-(prop-2-en-1-yl)pyrimidine-5-carboxamide

• ChemBase ID: 654862
• Molecular Formular: C18H22N4OS
• Molecular Mass: 342.45848
• Monoisotopic Mass: 342.15143234
• SMILES: C(=O)(c1cnc(nc1)NCC)N(CC=C)CCSc1ccccc1
• Canonical SMILES: C=CCN(C(=O)c1cnc(nc1)NCC)CCSc1ccccc1
• InChI: InChI=1S/C18H22N4OS/c1-3-10-22(11-12-24-16-8-6-5-7-9-16)17(23)15-13-20-18(19-4-2)21-14-15/h3,5-9,13-14H,1,4,10-12H2,2H3,(H,19,20,21)
• InChIKey: IHUSKTZWFQKDAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylamino)-N-[2-(phenylsulfanyl)ethyl]-N-(prop-2-en-1-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-(ethylamino)-N-[2-(phenylsulfanyl)ethyl]-N-(prop-2-en-1-yl)pyrimidine-5-carboxamide
• Synonyms: N-allyl-2-(ethylamino)-N-[2-(phenylthio)ethyl]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.317996
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7575154
• LogD (pH = 7.4): 2.7576013
• Log P: 2.7576025
• Molar Refractivity: 102.6963 cm^3
• Polarizability: 37.801296 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.42
• LOG S: -4.61
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 9