4-[1-(4-methoxyphenyl)-1H-pyrazol-4-yl]-N-(1-methylpiperidin-3-yl)pyrimidin-2-amine

• ChemBase ID: 332934
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c1(cn(nc1)c1ccc(cc1)OC)c1nc(ncc1)NC1CN(CCC1)C
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1)c1ccnc(n1)NC1CCCN(C1)C
• InChI: InChI=1S/C20H24N6O/c1-25-11-3-4-16(14-25)23-20-21-10-9-19(24-20)15-12-22-26(13-15)17-5-7-18(27-2)8-6-17/h5-10,12-13,16H,3-4,11,14H2,1-2H3,(H,21,23,24)
• InChIKey: IXDSWIGGGBYAPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(4-methoxyphenyl)-1H-pyrazol-4-yl]-N-(1-methylpiperidin-3-yl)pyrimidin-2-amine
• IUPAC Traditional name: 4-[1-(4-methoxyphenyl)pyrazol-4-yl]-N-(1-methylpiperidin-3-yl)pyrimidin-2-amine
• Synonyms: 4-[1-(4-methoxyphenyl)-1H-pyrazol-4-yl]-N-(1-methyl-3-piperidinyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.564578
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.099631615
• LogD (pH = 7.4): 1.6702276
• Log P: 2.6467316
• Molar Refractivity: 107.6815 cm^3
• Polarizability: 42.096836 Å^3
• Polar Surface Area: 68.1 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: 3.64
• LOG S: -3.96
• Polar Surface Area: 68.1 Å^2
• Rotatable Bonds: 5