(2E)-N-[(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-3-[2-(methylsulfanyl)pyrimidin-5-yl]prop-2-enamide

• ChemBase ID: 636365
• Molecular Formular: C14H15N5O2S
• Molecular Mass: 317.3662
• Monoisotopic Mass: 317.09464575
• SMILES: [nH]1c(=O)cc(nc1C)CNC(=O)/C=C/c1cnc(nc1)SC
• Canonical SMILES: CSc1ncc(cn1)/C=C/C(=O)NCc1cc(=O)[nH]c(n1)C
• InChI: InChI=1S/C14H15N5O2S/c1-9-18-11(5-13(21)19-9)8-15-12(20)4-3-10-6-16-14(22-2)17-7-10/h3-7H,8H2,1-2H3,(H,15,20)(H,18,19,21)/b4-3+
• InChIKey: YPBYEDXQJNJVQU-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-[(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-3-[2-(methylsulfanyl)pyrimidin-5-yl]prop-2-enamide
• IUPAC Traditional name: (2E)-N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]-3-[2-(methylsulfanyl)pyrimidin-5-yl]prop-2-enamide
• Synonyms: (2E)-N-[(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-3-[2-(methylthio)pyrimidin-5-yl]acrylamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.279324
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.10085107
• LogD (pH = 7.4): 0.09592459
• Log P: 0.10096837
• Molar Refractivity: 87.5992 cm^3
• Polarizability: 32.072906 Å^3
• Polar Surface Area: 96.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.61
• LOG S: -2.3
• Polar Surface Area: 100.63 Å^2
• Rotatable Bonds: 5