N-phenyl-5-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]pyrimidin-2-amine

• ChemBase ID: 410171
• Molecular Formular: C19H19N7O
• Molecular Mass: 361.40046
• Monoisotopic Mass: 361.16510826
• SMILES: C(=O)(N1CCN(c2ncccn2)CC1)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H19N7O/c27-17(25-9-11-26(12-10-25)19-20-7-4-8-21-19)15-13-22-18(23-14-15)24-16-5-2-1-3-6-16/h1-8,13-14H,9-12H2,(H,22,23,24)
• InChIKey: BUNDYDPKXVPOFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenyl-5-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]pyrimidin-2-amine
• IUPAC Traditional name: N-phenyl-5-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]pyrimidin-2-amine
• Synonyms: N-phenyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)carbonyl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.810725
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.9578303
• LogD (pH = 7.4): 1.9599267
• Log P: 1.9599551
• Molar Refractivity: 103.1852 cm^3
• Polarizability: 37.702957 Å^3
• Polar Surface Area: 87.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.78
• LOG S: -2.5
• Polar Surface Area: 87.14 Å^2
• Rotatable Bonds: 4