N-{[2-(cyclohex-1-en-1-ylmethyl)-6-oxo-1,6-dihydropyrimidin-4-yl]methyl}-2-(methylsulfanyl)pyridine-3-carboxamide

• ChemBase ID: 381910
• Molecular Formular: C19H22N4O2S
• Molecular Mass: 370.46858
• Monoisotopic Mass: 370.14634696
• SMILES: c1([nH]c(=O)cc(n1)CNC(=O)c1c(nccc1)SC)CC1=CCCCC1
• Canonical SMILES: CSc1ncccc1C(=O)NCc1cc(=O)[nH]c(n1)CC1=CCCCC1
• InChI: InChI=1S/C19H22N4O2S/c1-26-19-15(8-5-9-20-19)18(25)21-12-14-11-17(24)23-16(22-14)10-13-6-3-2-4-7-13/h5-6,8-9,11H,2-4,7,10,12H2,1H3,(H,21,25)(H,22,23,24)
• InChIKey: GEZXLTIDYFOCCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(cyclohex-1-en-1-ylmethyl)-6-oxo-1,6-dihydropyrimidin-4-yl]methyl}-2-(methylsulfanyl)pyridine-3-carboxamide
• IUPAC Traditional name: N-{[2-(cyclohex-1-en-1-ylmethyl)-6-oxo-1H-pyrimidin-4-yl]methyl}-2-(methylsulfanyl)pyridine-3-carboxamide
• Synonyms: N-{[2-(cyclohex-1-en-1-ylmethyl)-6-oxo-1,6-dihydropyrimidin-4-yl]methyl}-2-(methylthio)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.206551
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1133823
• LogD (pH = 7.4): 2.1077857
• Log P: 2.1137445
• Molar Refractivity: 106.0271 cm^3
• Polarizability: 39.272133 Å^3
• Polar Surface Area: 83.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.76
• LOG S: -3.4
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6