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

• ChemBase ID: 565647
• Molecular Formular: C17H21N5O2S
• Molecular Mass: 359.44594
• Monoisotopic Mass: 359.14159594
• SMILES: C1(=C(NC(=O)NC1c1c(nc[nH]1)C)C)C(=O)NCCc1c(ccs1)C
• Canonical SMILES: O=C1NC(=C(C(N1)c1[nH]cnc1C)C(=O)NCCc1sccc1C)C
• InChI: InChI=1S/C17H21N5O2S/c1-9-5-7-25-12(9)4-6-18-16(23)13-10(2)21-17(24)22-15(13)14-11(3)19-8-20-14/h5,7-8,15H,4,6H2,1-3H3,(H,18,23)(H,19,20)(H2,21,22,24)
• InChIKey: SGEYOQKSAXBEMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.4514475
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): -0.4276977
• LogD (pH = 7.4): 0.25583014
• Log P: 0.2933388
• Molar Refractivity: 97.468 cm^3
• Polarizability: 36.279057 Å^3
• Polar Surface Area: 98.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 1.34
• LOG S: -2.96
• Polar Surface Area: 98.91 Å^2
• Rotatable Bonds: 5