N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-amine

• ChemBase ID: 442971
• Molecular Formular: C19H24N6
• Molecular Mass: 336.43406
• Monoisotopic Mass: 336.2062448
• SMILES: n1c(cc([nH]1)CNc1nc(c2c(nc(cc2)C)C)ccn1)C(C)(C)C
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)NCc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C19H24N6/c1-12-6-7-15(13(2)22-12)16-8-9-20-18(23-16)21-11-14-10-17(25-24-14)19(3,4)5/h6-10H,11H2,1-5H3,(H,24,25)(H,20,21,23)
• InChIKey: ASXLPWOITVRCTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-amine
• Synonyms: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.862597
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6685095
• LogD (pH = 7.4): 3.1475844
• Log P: 3.159008
• Molar Refractivity: 101.1238 cm^3
• Polarizability: 38.800827 Å^3
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.17
• LOG S: -4.36
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 5