N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase ID: 663598
• Molecular Formular: C19H20N6O2
• Molecular Mass: 364.4011
• Monoisotopic Mass: 364.16477391
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNC(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C19H20N6O2/c1-13-10-14(2)25(19(27)23-13)9-8-20-17(26)15-11-21-18(22-12-15)24-16-6-4-3-5-7-16/h3-7,10-12H,8-9H2,1-2H3,(H,20,26)(H,21,22,24)
• InChIKey: TXGIUNVJTXBRFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-2-(phenylamino)pyrimidine-5-carboxamide
• Synonyms: 2-anilino-N-[2-(4,6-dimethyl-2-oxo-1(2H)-pyrimidinyl)ethyl]-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.754328
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.1066506
• LogD (pH = 7.4): 1.1066542
• Log P: 1.1066561
• Molar Refractivity: 103.4317 cm^3
• Polarizability: 37.82555 Å^3
• Polar Surface Area: 99.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.24
• LOG S: -3.37
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 6