5-[4-(3-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-4-methylpyrimidin-2-amine

• ChemBase ID: 543574
• Molecular Formular: C21H24N6O
• Molecular Mass: 376.45486
• Monoisotopic Mass: 376.20115942
• SMILES: c1(C(=O)N2CCC(c3[nH]nc(c3)Cc3ccccc3)CC2)c(nc(nc1)N)C
• Canonical SMILES: Nc1ncc(c(n1)C)C(=O)N1CCC(CC1)c1[nH]nc(c1)Cc1ccccc1
• InChI: InChI=1S/C21H24N6O/c1-14-18(13-23-21(22)24-14)20(28)27-9-7-16(8-10-27)19-12-17(25-26-19)11-15-5-3-2-4-6-15/h2-6,12-13,16H,7-11H2,1H3,(H,25,26)(H2,22,23,24)
• InChIKey: JEQPIVIGAPVOME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(3-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-4-methylpyrimidin-2-amine
• IUPAC Traditional name: 5-[4-(5-benzyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-4-methylpyrimidin-2-amine
• Synonyms: 5-{[4-(3-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-4-methylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.5658245
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7095994
• LogD (pH = 7.4): 1.7120572
• Log P: 1.7120887
• Molar Refractivity: 110.5729 cm^3
• Polarizability: 40.51611 Å^3
• Polar Surface Area: 100.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.63
• LOG S: -3.34
• Polar Surface Area: 100.79 Å^2
• Rotatable Bonds: 4