{1-[({4-[1-(3-methylphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}amino)methyl]cyclobutyl}methanol

• ChemBase ID: 755057
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: c1(cn(nc1)c1cc(ccc1)C)c1nc(ncc1)NCC1(CO)CCC1
• Canonical SMILES: OCC1(CCC1)CNc1nccc(n1)c1cnn(c1)c1cccc(c1)C
• InChI: InChI=1S/C20H23N5O/c1-15-4-2-5-17(10-15)25-12-16(11-23-25)18-6-9-21-19(24-18)22-13-20(14-26)7-3-8-20/h2,4-6,9-12,26H,3,7-8,13-14H2,1H3,(H,21,22,24)
• InChIKey: YMWSAJLLSYIGMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[({4-[1-(3-methylphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}amino)methyl]cyclobutyl}methanol
• IUPAC Traditional name: {1-[({4-[1-(3-methylphenyl)pyrazol-4-yl]pyrimidin-2-yl}amino)methyl]cyclobutyl}methanol
• Synonyms: {1-[({4-[1-(3-methylphenyl)-1H-pyrazol-4-yl]-2-pyrimidinyl}amino)methyl]cyclobutyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.888648
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.153699
• LogD (pH = 7.4): 3.155962
• Log P: 3.1559908
• Molar Refractivity: 103.745 cm^3
• Polarizability: 40.439632 Å^3
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.95
• LOG S: -5.12
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 6