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

• ChemBase ID: 447089
• Molecular Formular: C16H21N5O3S
• Molecular Mass: 363.43464
• Monoisotopic Mass: 363.13651056
• SMILES: [nH]1c(nc(cc1=O)C)NCCNC(=O)C(NC(=O)c1sccc1)(C)C
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)NCCNC(=O)C(NC(=O)c1cccs1)(C)C
• InChI: InChI=1S/C16H21N5O3S/c1-10-9-12(22)20-15(19-10)18-7-6-17-14(24)16(2,3)21-13(23)11-5-4-8-25-11/h4-5,8-9H,6-7H2,1-3H3,(H,17,24)(H,21,23)(H2,18,19,20,22)
• InChIKey: PNZKDNJNIYWZLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.101939
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.3598487
• LogD (pH = 7.4): 0.37153867
• Log P: 0.3793848
• Molar Refractivity: 95.7069 cm^3
• Polarizability: 35.509613 Å^3
• Polar Surface Area: 111.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 0.61
• LOG S: -2.37
• Polar Surface Area: 115.98 Å^2
• Rotatable Bonds: 7