N-methyl-1-[3-(1H-pyrazol-1-yl)phenyl]-N-(pyrimidin-4-ylmethyl)piperidin-4-amine

• ChemBase ID: 400170
• Molecular Formular: C20H24N6
• Molecular Mass: 348.44476
• Monoisotopic Mass: 348.2062448
• SMILES: n1(nccc1)c1cc(N2CCC(N(Cc3ncncc3)C)CC2)ccc1
• Canonical SMILES: CN(C1CCN(CC1)c1cccc(c1)n1cccn1)Cc1ccncn1
• InChI: InChI=1S/C20H24N6/c1-24(15-17-6-10-21-16-22-17)18-7-12-25(13-8-18)19-4-2-5-20(14-19)26-11-3-9-23-26/h2-6,9-11,14,16,18H,7-8,12-13,15H2,1H3
• InChIKey: ZYVHREFLJNNDKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-1-[3-(1H-pyrazol-1-yl)phenyl]-N-(pyrimidin-4-ylmethyl)piperidin-4-amine
• IUPAC Traditional name: N-methyl-1-[3-(pyrazol-1-yl)phenyl]-N-(pyrimidin-4-ylmethyl)piperidin-4-amine
• Synonyms: N-methyl-1-[3-(1H-pyrazol-1-yl)phenyl]-N-(4-pyrimidinylmethyl)-4-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.09355141
• LogD (pH = 7.4): 1.6138219
• Log P: 2.076349
• Molar Refractivity: 105.0541 cm^3
• Polarizability: 40.050236 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.0
• LOG S: -2.44
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 5