4-(1-methyl-1H-pyrazol-4-yl)-N-[2-(3-phenylpiperidin-1-yl)ethyl]pyrimidin-2-amine

• ChemBase ID: 642043
• Molecular Formular: C21H26N6
• Molecular Mass: 362.47134
• Monoisotopic Mass: 362.22189486
• SMILES: c1(cn(nc1)C)c1nc(ncc1)NCCN1CC(c2ccccc2)CCC1
• Canonical SMILES: Cn1ncc(c1)c1ccnc(n1)NCCN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C21H26N6/c1-26-15-19(14-24-26)20-9-10-22-21(25-20)23-11-13-27-12-5-8-18(16-27)17-6-3-2-4-7-17/h2-4,6-7,9-10,14-15,18H,5,8,11-13,16H2,1H3,(H,22,23,25)
• InChIKey: VNNSKBYNFPZVHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-methyl-1H-pyrazol-4-yl)-N-[2-(3-phenylpiperidin-1-yl)ethyl]pyrimidin-2-amine
• IUPAC Traditional name: 4-(1-methylpyrazol-4-yl)-N-[2-(3-phenylpiperidin-1-yl)ethyl]pyrimidin-2-amine
• Synonyms: 4-(1-methyl-1H-pyrazol-4-yl)-N-[2-(3-phenylpiperidin-1-yl)ethyl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.118899
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.10793996
• LogD (pH = 7.4): 1.536396
• Log P: 3.0300229
• Molar Refractivity: 121.2574 cm^3
• Polarizability: 42.441708 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.9
• LOG S: -4.17
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 6