N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-(1-phenyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase ID: 707657
• Molecular Formular: C20H24N6
• Molecular Mass: 348.44476
• Monoisotopic Mass: 348.2062448
• SMILES: c1(cn(nc1)c1ccccc1)c1nc(ncc1)NCCC1N(CCC1)C
• Canonical SMILES: CN1CCCC1CCNc1nccc(n1)c1cnn(c1)c1ccccc1
• InChI: InChI=1S/C20H24N6/c1-25-13-5-8-17(25)9-11-21-20-22-12-10-19(24-20)16-14-23-26(15-16)18-6-3-2-4-7-18/h2-4,6-7,10,12,14-15,17H,5,8-9,11,13H2,1H3,(H,21,22,24)
• InChIKey: YBRRUPQCINBFGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-(1-phenyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-(1-phenylpyrazol-4-yl)pyrimidin-2-amine
• Synonyms: N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-(1-phenyl-1H-pyrazol-4-yl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.66374
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.43776086
• LogD (pH = 7.4): 1.0349959
• Log P: 2.8643625
• Molar Refractivity: 106.0837 cm^3
• Polarizability: 41.456207 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.99
• LOG S: -4.14
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 6