6-methyl-4-(4-methyl-1H-imidazol-5-yl)-2-oxo-N-[2-(pyridin-2-ylsulfanyl)ethyl]-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase ID: 348447
• Molecular Formular: C17H20N6O2S
• Molecular Mass: 372.4447
• Monoisotopic Mass: 372.13684491
• SMILES: C1(=C(NC(=O)NC1c1c(nc[nH]1)C)C)C(=O)NCCSc1ncccc1
• Canonical SMILES: O=C1NC(=C(C(N1)c1[nH]cnc1C)C(=O)NCCSc1ccccn1)C
• InChI: InChI=1S/C17H20N6O2S/c1-10-13(15(23-17(25)22-10)14-11(2)20-9-21-14)16(24)19-7-8-26-12-5-3-4-6-18-12/h3-6,9,15H,7-8H2,1-2H3,(H,19,24)(H,20,21)(H2,22,23,25)
• InChIKey: GKDWROHRKFGIDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-4-(4-methyl-1H-imidazol-5-yl)-2-oxo-N-[2-(pyridin-2-ylsulfanyl)ethyl]-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC Traditional name: 4-methyl-6-(5-methyl-3H-imidazol-4-yl)-2-oxo-N-[2-(pyridin-2-ylsulfanyl)ethyl]-3,6-dihydro-1H-pyrimidine-5-carboxamide
• Synonyms: 6-methyl-4-(4-methyl-1H-imidazol-5-yl)-2-oxo-N-[2-(pyridin-2-ylthio)ethyl]-1,2,3,4-tetrahydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.360241
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -1.3236682
• LogD (pH = 7.4): -0.6366156
• Log P: -0.5990606
• Molar Refractivity: 101.2666 cm^3
• Polarizability: 38.015156 Å^3
• Polar Surface Area: 111.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 0.63
• LOG S: -2.45
• Polar Surface Area: 111.8 Å^2
• Rotatable Bonds: 6