N'-(3-chloro-2-methylphenyl)-N-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]propanediamide

• ChemBase ID: 722722
• Molecular Formular: C16H17ClN4O3
• Molecular Mass: 348.78418
• Monoisotopic Mass: 348.0989181
• SMILES: [nH]1c(=O)cc(nc1CNC(=O)CC(=O)Nc1c(c(Cl)ccc1)C)C
• Canonical SMILES: O=C(CC(=O)Nc1cccc(c1C)Cl)NCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C16H17ClN4O3/c1-9-6-15(23)21-13(19-9)8-18-14(22)7-16(24)20-12-5-3-4-11(17)10(12)2/h3-6H,7-8H2,1-2H3,(H,18,22)(H,20,24)(H,19,21,23)
• InChIKey: HFMSRQWAJFJTFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(3-chloro-2-methylphenyl)-N-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]propanediamide
• IUPAC Traditional name: N'-(3-chloro-2-methylphenyl)-N-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]propanediamide
• Synonyms: N-(3-chloro-2-methylphenyl)-N'-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.111309
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.0316033
• LogD (pH = 7.4): 1.0243019
• Log P: 1.0317019
• Molar Refractivity: 92.4397 cm^3
• Polarizability: 33.991352 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: -0.02
• LOG S: -3.04
• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 5