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

• ChemBase ID: 625294
• Molecular Formular: C20H24N6
• Molecular Mass: 348.44476
• Monoisotopic Mass: 348.2062448
• SMILES: c1(c(nn(c1)C)c1ccccc1)CNC1CN(c2ncccn2)CCC1
• Canonical SMILES: Cn1nc(c(c1)CNC1CCCN(C1)c1ncccn1)c1ccccc1
• InChI: InChI=1S/C20H24N6/c1-25-14-17(19(24-25)16-7-3-2-4-8-16)13-23-18-9-5-12-26(15-18)20-21-10-6-11-22-20/h2-4,6-8,10-11,14,18,23H,5,9,12-13,15H2,1H3
• InChIKey: NTAVLVNEAIXEAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-1-(pyrimidin-2-yl)piperidin-3-amine
• IUPAC Traditional name: N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-1-(pyrimidin-2-yl)piperidin-3-amine
• Synonyms: N-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-1-(2-pyrimidinyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.432629E-4
• LogD (pH = 7.4): 1.291272
• Log P: 3.1231353
• Molar Refractivity: 115.3127 cm^3
• Polarizability: 40.661884 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.53
• LOG S: -4.06
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 5