5-{4-[(2-methylphenyl)methyl]piperazine-1-carbonyl}-4-phenylpyrimidin-2-amine

• ChemBase ID: 792783
• Molecular Formular: C23H25N5O
• Molecular Mass: 387.4775
• Monoisotopic Mass: 387.20591045
• SMILES: c1(C(=O)N2CCN(Cc3c(C)cccc3)CC2)c(nc(nc1)N)c1ccccc1
• Canonical SMILES: Nc1ncc(c(n1)c1ccccc1)C(=O)N1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C23H25N5O/c1-17-7-5-6-10-19(17)16-27-11-13-28(14-12-27)22(29)20-15-25-23(24)26-21(20)18-8-3-2-4-9-18/h2-10,15H,11-14,16H2,1H3,(H2,24,25,26)
• InChIKey: WEZZHHORJOBJJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[(2-methylphenyl)methyl]piperazine-1-carbonyl}-4-phenylpyrimidin-2-amine
• IUPAC Traditional name: 5-{4-[(2-methylphenyl)methyl]piperazine-1-carbonyl}-4-phenylpyrimidin-2-amine
• Synonyms: 5-{[4-(2-methylbenzyl)-1-piperazinyl]carbonyl}-4-phenyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.8051605
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6071059
• LogD (pH = 7.4): 3.100888
• Log P: 3.3156776
• Molar Refractivity: 116.7086 cm^3
• Polarizability: 44.856674 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.06
• LOG S: -3.78
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 4