N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-(pyridin-3-yl)pyrimidin-2-amine

• ChemBase ID: 603077
• Molecular Formular: C18H22N6
• Molecular Mass: 322.40748
• Monoisotopic Mass: 322.19059473
• SMILES: c1(c(n(nc1C)CCC)C)CNc1nc(c2cnccc2)ccn1
• Canonical SMILES: CCCn1nc(c(c1C)CNc1nccc(n1)c1cccnc1)C
• InChI: InChI=1S/C18H22N6/c1-4-10-24-14(3)16(13(2)23-24)12-21-18-20-9-7-17(22-18)15-6-5-8-19-11-15/h5-9,11H,4,10,12H2,1-3H3,(H,20,21,22)
• InChIKey: WZRCWMOEVUFSJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-(pyridin-3-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-4-(pyridin-3-yl)pyrimidin-2-amine
• Synonyms: N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-(3-pyridinyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.426871
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3510447
• LogD (pH = 7.4): 2.3789327
• Log P: 2.379298
• Molar Refractivity: 107.9992 cm^3
• Polarizability: 36.952305 Å^3
• Polar Surface Area: 68.52 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: 2.39
• LOG S: -4.2
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 6