2-amino-N-{3-[(2-ethylphenyl)carbamoyl]phenyl}-6-methylpyrimidine-4-carboxamide

• ChemBase ID: 663756
• Molecular Formular: C21H21N5O2
• Molecular Mass: 375.42374
• Monoisotopic Mass: 375.16952494
• SMILES: n1c(nc(cc1C(=O)Nc1cc(C(=O)Nc2c(CC)cccc2)ccc1)C)N
• Canonical SMILES: CCc1ccccc1NC(=O)c1cccc(c1)NC(=O)c1cc(C)nc(n1)N
• InChI: InChI=1S/C21H21N5O2/c1-3-14-7-4-5-10-17(14)25-19(27)15-8-6-9-16(12-15)24-20(28)18-11-13(2)23-21(22)26-18/h4-12H,3H2,1-2H3,(H,24,28)(H,25,27)(H2,22,23,26)
• InChIKey: DLLRWRUPHTZQNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-{3-[(2-ethylphenyl)carbamoyl]phenyl}-6-methylpyrimidine-4-carboxamide
• IUPAC Traditional name: 2-amino-N-{3-[(2-ethylphenyl)carbamoyl]phenyl}-6-methylpyrimidine-4-carboxamide
• Synonyms: 2-amino-N-(3-{[(2-ethylphenyl)amino]carbonyl}phenyl)-6-methylpyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.494051
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.5584953
• LogD (pH = 7.4): 3.5585415
• Log P: 3.5585756
• Molar Refractivity: 112.2974 cm^3
• Polarizability: 40.274208 Å^3
• Polar Surface Area: 110.0 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: 2.66
• LOG S: -4.21
• Polar Surface Area: 110.0 Å^2
• Rotatable Bonds: 5