2-{[2-(phenylamino)pyrimidin-5-yl]formamido}-N-(propan-2-yl)acetamide

• ChemBase ID: 352167
• Molecular Formular: C16H19N5O2
• Molecular Mass: 313.35436
• Monoisotopic Mass: 313.15387487
• SMILES: c1(ncc(C(=O)NCC(=O)NC(C)C)cn1)Nc1ccccc1
• Canonical SMILES: CC(NC(=O)CNC(=O)c1cnc(nc1)Nc1ccccc1)C
• InChI: InChI=1S/C16H19N5O2/c1-11(2)20-14(22)10-17-15(23)12-8-18-16(19-9-12)21-13-6-4-3-5-7-13/h3-9,11H,10H2,1-2H3,(H,17,23)(H,20,22)(H,18,19,21)
• InChIKey: UDXYJGCXRSQWAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(phenylamino)pyrimidin-5-yl]formamido}-N-(propan-2-yl)acetamide
• IUPAC Traditional name: N-isopropyl-2-{[2-(phenylamino)pyrimidin-5-yl]formamido}acetamide
• Synonyms: 2-anilino-N-[2-(isopropylamino)-2-oxoethyl]pyrimidine-5-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.734673
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.910858
• LogD (pH = 7.4): 0.9108614
• Log P: 0.91086334
• Molar Refractivity: 87.1005 cm^3
• Polarizability: 32.543915 Å^3
• Polar Surface Area: 96.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.63
• LOG S: -2.02
• Polar Surface Area: 96.01 Å^2
• Rotatable Bonds: 6