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

• ChemBase ID: 582539
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: n1(ncc(c1)c1nc(ncc1)NCC1CN(CC1)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)c1ccnc(n1)NCC1CCN(C1)C
• InChI: InChI=1S/C20H24N6O/c1-25-10-8-15(13-25)11-22-20-21-9-7-17(24-20)16-12-23-26(14-16)18-5-3-4-6-19(18)27-2/h3-7,9,12,14-15H,8,10-11,13H2,1-2H3,(H,21,22,24)
• InChIKey: XEYYQXCFDWQDML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.533496
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.9242475
• LogD (pH = 7.4): 0.6974698
• Log P: 2.2469175
• Molar Refractivity: 108.0205 cm^3
• Polarizability: 42.104454 Å^3
• Polar Surface Area: 68.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.92
• LOG S: -3.34
• Polar Surface Area: 68.1 Å^2
• Rotatable Bonds: 6