5-methoxy-4-(1-methyl-1H-pyrazol-5-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrimidin-2-amine

• ChemBase ID: 753227
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: c1(c2nc(NC3c4c(CCC3)cccc4)ncc2OC)n(ncc1)C
• Canonical SMILES: COc1cnc(nc1c1ccnn1C)NC1CCCc2c1cccc2
• InChI: InChI=1S/C19H21N5O/c1-24-16(10-11-21-24)18-17(25-2)12-20-19(23-18)22-15-9-5-7-13-6-3-4-8-14(13)15/h3-4,6,8,10-12,15H,5,7,9H2,1-2H3,(H,20,22,23)
• InChIKey: GUFCBBZPBHARQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-4-(1-methyl-1H-pyrazol-5-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrimidin-2-amine
• IUPAC Traditional name: 5-methoxy-4-(2-methylpyrazol-3-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrimidin-2-amine
• Synonyms: 5-methoxy-4-(1-methyl-1H-pyrazol-5-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.713883
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.135279
• LogD (pH = 7.4): 3.137799
• Log P: 3.1378312
• Molar Refractivity: 109.6648 cm^3
• Polarizability: 37.8783 Å^3
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.54
• LOG S: -4.67
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 4