4-phenyl-5-[3-(phenylamino)piperidine-1-carbonyl]pyrimidin-2-amine

• ChemBase ID: 794221
• Molecular Formular: C22H23N5O
• Molecular Mass: 373.45092
• Monoisotopic Mass: 373.19026038
• SMILES: c1(C(=O)N2CC(Nc3ccccc3)CCC2)c(nc(nc1)N)c1ccccc1
• Canonical SMILES: Nc1ncc(c(n1)c1ccccc1)C(=O)N1CCCC(C1)Nc1ccccc1
• InChI: InChI=1S/C22H23N5O/c23-22-24-14-19(20(26-22)16-8-3-1-4-9-16)21(28)27-13-7-12-18(15-27)25-17-10-5-2-6-11-17/h1-6,8-11,14,18,25H,7,12-13,15H2,(H2,23,24,26)
• InChIKey: KIIZYHVUBYVGGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-5-[3-(phenylamino)piperidine-1-carbonyl]pyrimidin-2-amine
• IUPAC Traditional name: 4-phenyl-5-[3-(phenylamino)piperidine-1-carbonyl]pyrimidin-2-amine
• Synonyms: 5-[(3-anilino-1-piperidinyl)carbonyl]-4-phenyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.805992
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9203255
• LogD (pH = 7.4): 2.9700565
• Log P: 2.9707272
• Molar Refractivity: 112.4987 cm^3
• Polarizability: 42.69853 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.83
• LOG S: -3.49
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4