4-{1-[(4-methoxyphenyl)methyl]-1H-pyrazol-4-yl}-6-(pyrrolidin-1-yl)pyrimidin-2-amine

• ChemBase ID: 547842
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: n1c(cc(c2cn(nc2)Cc2ccc(cc2)OC)nc1N)N1CCCC1
• Canonical SMILES: COc1ccc(cc1)Cn1ncc(c1)c1cc(nc(n1)N)N1CCCC1
• InChI: InChI=1S/C19H22N6O/c1-26-16-6-4-14(5-7-16)12-25-13-15(11-21-25)17-10-18(23-19(20)22-17)24-8-2-3-9-24/h4-7,10-11,13H,2-3,8-9,12H2,1H3,(H2,20,22,23)
• InChIKey: RBMGPMPUVYJDPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(4-methoxyphenyl)methyl]-1H-pyrazol-4-yl}-6-(pyrrolidin-1-yl)pyrimidin-2-amine
• IUPAC Traditional name: 4-{1-[(4-methoxyphenyl)methyl]pyrazol-4-yl}-6-(pyrrolidin-1-yl)pyrimidin-2-amine
• Synonyms: 4-[1-(4-methoxybenzyl)-1H-pyrazol-4-yl]-6-pyrrolidin-1-ylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.64735
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3532815
• LogD (pH = 7.4): 3.0143664
• Log P: 3.035632
• Molar Refractivity: 114.3952 cm^3
• Polarizability: 39.086708 Å^3
• Polar Surface Area: 82.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.37
• LOG S: -3.78
• Polar Surface Area: 82.09 Å^2
• Rotatable Bonds: 5