2-methyl-N-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]-2-(thiophen-2-ylformamido)propanamide

• ChemBase ID: 426636
• Molecular Formular: C15H18N4O3S
• Molecular Mass: 334.39342
• Monoisotopic Mass: 334.10996146
• SMILES: [nH]1c(=O)cc(nc1CNC(=O)C(NC(=O)c1sccc1)(C)C)C
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)CNC(=O)C(NC(=O)c1cccs1)(C)C
• InChI: InChI=1S/C15H18N4O3S/c1-9-7-12(20)18-11(17-9)8-16-14(22)15(2,3)19-13(21)10-5-4-6-23-10/h4-7H,8H2,1-3H3,(H,16,22)(H,19,21)(H,17,18,20)
• InChIKey: NIUUBCPSBUEUFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]-2-(thiophen-2-ylformamido)propanamide
• IUPAC Traditional name: 2-methyl-N-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]-2-(thiophen-2-ylformamido)propanamide
• Synonyms: N-(1,1-dimethyl-2-{[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]amino}-2-oxoethyl)thiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.111363
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.25090972
• LogD (pH = 7.4): 0.2436092
• Log P: 0.2510082
• Molar Refractivity: 87.5434 cm^3
• Polarizability: 32.523697 Å^3
• Polar Surface Area: 99.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.59
• LOG S: -2.44
• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 5